4-[{4'-Hydroxy-4-(hydroxymethyl)-3-[(4-hydroxyphenyl)ethynyl]biphenyl-2-yl}(phenyl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID: 46885721
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1089445, 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-phenyl-methylene]cyclohexa-2,5-dien-1-one, 4-[{4'-Hydroxy-4-(hydroxymethyl)-3-[(4-hydroxyphenyl)ethynyl]biphenyl-2-yl}(phenyl)methylidene]cyclohexa-2,5-dien-1-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C34H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEOHXGKOYJTTQK-UHFFFAOYSA-N |
| Fcsp3 | 0.0294117647058823 |
| Logs | -4.217 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.146 |
| Compound Name | 4-[{4'-Hydroxy-4-(hydroxymethyl)-3-[(4-hydroxyphenyl)ethynyl]biphenyl-2-yl}(phenyl)methylidene]cyclohexa-2,5-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.298952821052632 |
| Inchi | InChI=1S/C34H24O4/c35-22-27-13-21-31(24-9-16-29(37)17-10-24)34(32(27)20-8-23-6-14-28(36)15-7-23)33(25-4-2-1-3-5-25)26-11-18-30(38)19-12-26/h1-7,9-19,21,35-37H,22H2 |
| Smiles | C1=CC=C(C=C1)C(=C2C=CC(=O)C=C2)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)CO)C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Pulvinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all