1-(p-Methoxyphenyl)-2-propanone
PubChem CID: 31231
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| Compound Synonyms | 4-Methoxyphenylacetone, 122-84-9, 1-(4-methoxyphenyl)propan-2-one, 2-Propanone, 1-(4-methoxyphenyl)-, Anisketone, p-Acetonylanisole, Anisyl methyl ketone, 1-(4-Methoxyphenyl)-2-propanone, p-Methoxyphenylacetone, Anisic ketone, 1-(p-Methoxyphenyl)-2-propanone, 4-Methoxybenzyl methyl ketone, p-Methoxybenzyl methyl ketone, 1-(4-Methoxyphenyl)acetone, 1-(p-Anisyl)-2-propanone, 4'-Methoxyphenyl-2-propanone, p-Anisylactone, 2-PROPANONE, 1-(p-METHOXYPHENYL)-, P-ANISYLACETONE, 2-Propanone, (p-methoxyphenyl)-, (p-Methoxyphenyl)-2-propanone, FEMA No. 2674, NSC 22983, para-anisyl methyl ketone, EINECS 204-578-7, 6XYW3YJJ33, MFCD00008773, BRN 2044332, AI3-37913, 1-(p-Methoxyphenyl)-2-propanone (natural), 1-(4-METHOXY-PHENYL)-PROPAN-2-ONE, ANISYLMETHYL KETONE, NSC-22983, NSC-46101, DTXSID9059545, 4-08-00-00460 (Beilstein Handbook Reference), 1-(P-METHOXYPHENYL)-2-PROPANONE [FHFI], MEBEVERINE HYDROCHLORIDE IMPURITY A [EP IMPURITY], UNII-6XYW3YJJ33, MEBEVERINE HYDROCHLORIDE IMPURITY A (EP IMPURITY), Anisylaceton, Anisyl ketone, Anisylacetone?, 4-Acetonylanisole, p-methoxy phenylacetone, 4-Methoxyphenoxyacetone, 4-methoxy phenylacetone, 4-methoxyphenyl acetone, (p-methoxyphenyl)acetone, 4-Methoxy phenyl acetone, SCHEMBL48525, ghl.PD_Mitscher_leg0.658, 4-methoxyphenyl-propan-2-one, 1-(4-Methoxyphenyl)acetone #, CHEMBL473366, DTXCID2033732, 4-Methoxyphenylacetone, >=97%, FEMA 2674, CHEBI:180410, 1-(4'-methoxyphenyl)-2-propanone, 1-(4-methoxy-phenyl)propan-2-one, 1-(4-methoxyphenyl)-propan-2-one, NSC22983, NSC46101, 1-(4Methoxy-phenyl)-propan-2-one, BBL027728, STL146340, AKOS000119418, AB00957, AC-5625, CS-W002045, FM25338, 3-(4-METHOXYPHENYL)-2-PROPANONE, AS-12912, PD150881, SY001528, 1-(p-Methoxyphenyl)-2-propanone, >=97%, DB-003502, M0675, NS00011990, Q27265692, F0001-0359, 204-578-7, 915232-26-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccccc6))CC=O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from anise oil, fennel oil and oil of star anise fruit (Illicium verum). 1-(4-Methoxyphenyl)-2-propanone is found in fennel, herbs and spices, and anise. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 146.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-methoxyphenyl)propan-2-one |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.6 |
| Superclass | Benzenoids |
| Subclass | Phenylpropanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WFWKNGZODAOLEO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.303 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 1.006 |
| Synonyms | (p-Methoxyphenyl)-2-propanone, 1-(4-Methoxyphenyl)-2-propanone, 1-(4-Methoxyphenyl)acetone, 1-(p-Anisyl)-2-propanone, 1-(p-Methoxyphenyl)-2-propanone, 2-Propanone, (p-methoxyphenyl)-, 2-Propanone, 1-(4-methoxyphenyl)-, 2-Propanone, 1-(p-methoxyphenyl)-, 4-Methoxybenzyl methyl ketone, 4-Methoxyphenoxyacetone, 4-Methoxyphenylacetone, 4'-Methoxyphenyl-2-propanone, Anisketone, Anisyl ketone, Anisyl methyl ketone, Anisylacetone?, FEMA 2674, p-Acetonylanisole, p-Methoxybenzyl methyl ketone, p-Methoxyphenylacetone, (P-Methoxyphenyl)-2-propanone, 1-(P-Anisyl)-2-propanone, 1-(P-Methoxyphenyl)-2-propanone, P-Acetonylanisole, P-Methoxybenzyl methyl ketone, P-Methoxyphenylacetone, anisketone, anisyl methyl ketone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cOC |
| Compound Name | 1-(p-Methoxyphenyl)-2-propanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.0443648 |
| Inchi | InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 |
| Smiles | CC(=O)CC1=CC=C(C=C1)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylpropanes |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Caryopteris Mongholica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Limnophila Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.922510 - 10. Outgoing r'ship
FOUND_INto/from Mappia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Satureja Atropatana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all