1-(4-Hydroxy-2-methoxyphenyl)ethanone
PubChem CID: 529402
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| Compound Synonyms | 1-(4-hydroxy-2-methoxyphenyl)ethanone, 493-33-4, ISOPEONOL, 4'-Hydroxy-2'-methoxyacetophenone, 1-(4-Hydroxy-2-methoxyphenyl)ethan-1-one, Acetophenone, 4'-hydroxy-2'-methoxy, MFCD00038750, isopaeonol, KBio2_004336, Spectrum_001288, Ethanone, 1-(4-hydroxy-2-methoxyphenyl)-, Spectrum2_001924, Spectrum4_001770, Spectrum5_000359, KBioGR_002259, KBioSS_001768, SPECTRUM1400156, SPBio_001927, SCHEMBL1376231, CHEMBL3039008, KBio2_001768, KBio2_006904, CHEBI:182392, CCG-38491, AKOS006345009, AB93397, FH67745, SDCCGMLS-0066866.P001, 1-(4-hydroxy-2-methoxy-phenyl)ethanone, NCGC00095744-01, PS-11644, SY253576, CS-0060838, W17789, EN300-1828040, SR-05000002395, SR-05000002395-1, BRD-K71175374-001-02-3, 4 inverted exclamation mark -Hydroxy-2 inverted exclamation mark -methoxyacetophenone |
|---|---|
| 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 | COcccO)ccc6C=O)C |
| 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 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | 1-(4-hydroxy-2-methoxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPHIPEXPAGCEBM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.424 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.249 |
| Synonyms | resacetophenone-2-methyl ether (isopeonol) |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 1-(4-Hydroxy-2-methoxyphenyl)ethanone |
| 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 | -2.0091911999999996 |
| Inchi | InChI=1S/C9H10O3/c1-6(10)8-4-3-7(11)5-9(8)12-2/h3-5,11H,1-2H3 |
| Smiles | CC(=O)C1=C(C=C(C=C1)O)OC |
| 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 Ficus Benghalensis (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Vincetoxicum Pycnostelma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all