7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one
PubChem CID: 45783180
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| Compound Synonyms | 100667-52-5, 7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one, (4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE, 4-Hepten-3-one, 7-(4-hydroxyphenyl)-1-phenyl-, (4E)-, (E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one, CHEMBL5282847, CHEBI:173996, DTXSID101235744, AKOS040761237, FS-8252, HY-134650, CS-0146746, F92726, (4E)-7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Description | Constituent of rhizomes of Alpinia officinarum (lesser galangal). 7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one |
| Prediction Hob | 1.0 |
| Class | Diarylheptanoids |
| Xlogp | 4.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Linear diarylheptanoids |
| Molecular Formula | C19H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPCHZECKYCDVSA-WEVVVXLNSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.019 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.7 |
| Substituent Name | Linear 1,7-diphenylheptane skeleton, Phenol, Benzenoid, Monocyclic benzene moiety, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | 7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 280.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.159932542857143 |
| Inchi | InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+ |
| Smiles | C1=CC=C(C=C1)CCC(=O)/C=C/CCC2=CC=C(C=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients