1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one
PubChem CID: 69714
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| Compound Synonyms | 2'-Hydroxy-5'-methoxyacetophenone, 705-15-7, 1-(2-Hydroxy-5-methoxyphenyl)ethanone, 2-Hydroxy-5-methoxyacetophenone, Ethanone, 1-(2-hydroxy-5-methoxyphenyl)-, 1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one, 5-Methoxy-2-hydroxyacetophenone, MFCD00008731, Acetophenone, 2'-hydroxy-5'-methoxy-, EINECS 211-882-3, 1-(2-hydroxy-5-methoxy-phenyl)-ethanone, AI3-26008, DTXSID40220765, NSC 338218, 2 inverted exclamation marka-Hydroxy-5 inverted exclamation marka-methoxyacetophenone, 2-HYDROXY-5-METHOXYACETOPHENONE (5,5,5-D3), NSC338218, Maybridge1_004072, SCHEMBL312754, 2'Hydroxy5'methoxyacetophenone, 2-hydroxi-5-methoxyacetophenone, CHEMBL5266130, HMS553B04, 2-hydroxy-5-methoxy acetophenone, DTXCID70143256, 5'-methoxy-2'-hydroxyacetophenone, 1(2Hydroxy5methoxyphenyl)ethan1one, CS-D1489, HY-N1731, BBL011791, Ethanone, 1(2hydroxy5methoxyphenyl), STL163394, (2'-hydroxy-5'methoxyphenyl)ethanone, 2\'-Hydroxy-5\'-Methoxyacetophenone, AKOS000120848, FH34286, FS-2111, NSC-338218, 2'-Hydroxy-5'-methoxyacetophenone, 99%, BP-13151, PD065266, SY018474, 1-(2-Hydroxy-5-methoxyphenyl)ethanone #, DB-017415, H0868, NS00037062, EN300-20850, F30218, Q63409693, Z104483744, 2 inverted exclamation mark -hydroxy-5 inverted exclamation mark -methoxyacetophenone, 211-882-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccccc6)C=O)C)))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-hydroxy-5-methoxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLIBGOFSXXWRIY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.948 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.802 |
| Synonyms | 2-hydroxy-5-methoxy acetophenon, 2-hydroxy-5-methoxy acetophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3556912 |
| Inchi | InChI=1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3 |
| Smiles | CC(=O)C1=C(C=CC(=C1)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<15::aid-ffj604>3.0.co;2-5 - 2. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643331 - 3. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643331 - 4. Outgoing r'ship
FOUND_INto/from Vincetoxicum Pycnostelma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all