1,7-Bis (4-hydroxyphenyl)-1,4,6-heptatrien-3-one
PubChem CID: 71346280
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| Compound Synonyms | 1,7-bis (4-hydroxyphenyl)-1,4,6-heptatrien-3-one, Q15633963 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | O=CC=Ccccccc6))O)))))))C=CC=Ccccccc6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H16O3 |
| Scaffold Graph Node Bond Level | O=C(C=CC=Cc1ccccc1)C=Cc1ccccc1 |
| Inchi Key | PALMCMYYFAHUGA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1,7-bis-(4-hydroxyphenyl)-1,4,6-heptatrien-3-one |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC=CC(=O)C=Cc, cO |
| Compound Name | 1,7-Bis (4-hydroxyphenyl)-1,4,6-heptatrien-3-one |
| Exact Mass | 292.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H16O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-14,21-22H |
| Smiles | C1=CC(=CC=C1C=CC=CC(=O)C=CC2=CC=C(C=C2)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
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