p-Methoxybenzylideneacetone
PubChem CID: 736889
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| Compound Synonyms | 1-(p-Methoxyphenyl)-1-buten-3-one, 943-88-4, p-Methoxybenzylideneacetone, 3815-30-3, 4-Methoxybenzalacetone, 4-(4-Methoxyphenyl)-3-buten-2-one, p-Anisalacetone, Anisalacetone, p-Methoxybenzalacetone, (E)-4-(4-Methoxyphenyl)but-3-en-2-one, 4-Methoxybenzylideneacetone, Methyl p-methoxystyryl ketone, p-Anisilidenacetone, 3-Buten-2-one, 4-(4-methoxyphenyl)-, 4'-Methoxybenzylideneacetone, p-Methoxystyryl methyl ketone, Anisylidene acetone, 4-Methoxystyryl methyl ketone, 3-Buten-2-one, 4-(p-methoxyphenyl)-, trans-4-Methoxybenzalacetone, 4-(p-Methoxyphenyl)-3-buten-2-one, (3E)-4-(4-methoxyphenyl)but-3-en-2-one, NSC 7946, Methyl-p-methoxycinnamylketone, NSC 31752, 4-(p-Methoxyphenyl)-3-butene-2-one, EINECS 213-404-9, BRN 1525535, 79U9LYF10I, AI3-00222, (3E)-4-(4-Methoxyphenyl)-3-buten-2-one, NSC-7946, trans-(4-Methoxybenzylidene)acetone, NSC-31752, (E)-4-(p-Methoxyphenyl)-3-buten-2-one, 3-Buten-2-one, 4-(4-methoxyphenyl)-, (E)-, DTXSID301282472, 2-08-00-00155 (Beilstein Handbook Reference), METHOXYPHENYL)-3-BUTEN-2-ONE, 4-(P-, 3-Buten-2-one, 4-(p-methoxyphenyl)-, trans-, 4-(4-methoxyphenyl)but-3-en-2-one, trans-4-(4-Methoxyphenyl)-3-buten-2-one, DTXSID9061338, UNII-79U9LYF10I, 1-(p-Methoxyphenyl)-1-buten-3-one, 4-(p-Methoxyphenyl)-3-buten-2-one, , MFCD00017251, CHEMBL72155, SCHEMBL872009, DTXCID9048930, Methyl-p-methoxy cinnamyl ketone, DTXCID30210852, NSC7946, 4(p-Methoxyphenyl)-3-buten-2-on, AAA94388, NSC31752, STK709240, AKOS001326097, 1-(4-Methoxyphenyl)-but-1-en-3-one, (E)-4-(4-methoxyphenyl)-but-3-en-2-one, CS-0161881, 3-Buten-2-one, 4-(p-methoxyphenyl)-(8CI), A11033, EN300-1827070, 12H-919, AF-962/00512033, Q27266778, Z2582847777, 4-(4-Methoxyphenyl)-3-buten-2-one 100 microg/mL in Acetonitrile |
|---|---|
| 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))/C=C/C=O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 188.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(4-methoxyphenyl)but-3-en-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRRZKDVBPZBNJN-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.909 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.042 |
| Synonyms | anisalacetone |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(C)=O, cOC |
| Compound Name | p-Methoxybenzylideneacetone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 176.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4935714615384614 |
| Inchi | InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+ |
| Smiles | CC(=O)/C=C/C1=CC=C(C=C1)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699135 - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all