1,3-Bis(p-hydroxyphenyl)pentane-1,4-diene
PubChem CID: 157288
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| Compound Synonyms | 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene, 4-[3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol, 96895-25-9, Hinokiresinol, alpha-(p-Hydroxystyryl)chavicol, Phenol, 4,4'-[(1Z,3R)-3-ethenyl-1-propene-1,3-diyl]bis-, SCHEMBL8416158, CHEBI:131953, KHA02038, SAA67624, WDA89525, 4-[1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenol, Q27225320 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Deep Smiles | C=CCcccccc6))O)))))C=Ccccccc6))O |
| Heavy Atom Count | 19.0 |
| Scaffold Graph Node Level | C1CCC(CCCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H16O2 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)Cc1ccccc1 |
| Inchi Key | VEAUNWQYYMXIRB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cis-hinokiresinol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, cC=CC, cO |
| Compound Name | 1,3-Bis(p-hydroxyphenyl)pentane-1,4-diene |
| Exact Mass | 252.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 252.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2 |
| Smiles | C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16141565