1,7-Diphenyl-(6e)-6-hepten-3-one
PubChem CID: 44593373
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| Compound Synonyms | CHEMBL470676, SCHEMBL11155173, 1,7-diphenyl-(6e)-6-hepten-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | O=CCCcccccc6))))))))CC/C=C/cccccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1,7-diphenylhept-6-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H20O |
| Scaffold Graph Node Bond Level | O=C(CCC=Cc1ccccc1)CCc1ccccc1 |
| Inchi Key | VNFWNGSEJXPCSW-NTUHNPAUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 1,7-diphenylhept-4-en-3-one |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, c/C=C/C |
| Compound Name | 1,7-Diphenyl-(6e)-6-hepten-3-one |
| Exact Mass | 264.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 264.4 |
| 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/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-7,9-13H,8,14-16H2/b13-7+ |
| Smiles | C1=CC=C(C=C1)CCC(=O)CC/C=C/C2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| 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