4-Hepten-3-one, 7-(4-hydroxyphenyl)-1-phenyl-, (E)-
PubChem CID: 69757384
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| Compound Synonyms | 4-Hepten-3-one, 7-(4-hydroxyphenyl)-1-phenyl-, (E)-, 7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE, SCHEMBL6373438 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | O=CCCcccccc6))))))))C=CCCcccccc6))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H20O2 |
| Scaffold Graph Node Bond Level | O=C(C=CCCc1ccccc1)CCc1ccccc1 |
| Inchi Key | VPCHZECKYCDVSA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 1-phenyl-7-(4''-hydroxyphenyl)-hept-4-en-3-one |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC(C)=O, cO |
| Compound Name | 4-Hepten-3-one, 7-(4-hydroxyphenyl)-1-phenyl-, (E)- |
| Exact Mass | 280.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 280.4 |
| 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 |
| 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 |
| Smiles | C1=CC=C(C=C1)CCC(=O)C=CCCC2=CC=C(C=C2)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279