4-[[2-(4-Hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethynyl]phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one
PubChem CID: 46885722
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| Compound Synonyms | CHEMBL1089785, BDBM50060918 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethynyl]phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.5 |
| Molecular Formula | C33H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOEMXJKVASNPSW-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -4.471 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.618 |
| Compound Name | 4-[[2-(4-Hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethynyl]phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.765456533333333 |
| Inchi | InChI=1S/C33H22O3/c34-28-17-10-23(11-18-28)9-12-26-7-4-8-31(24-13-19-29(35)20-14-24)33(26)32(25-5-2-1-3-6-25)27-15-21-30(36)22-16-27/h1-8,10-11,13-22,34-35H |
| Smiles | C1=CC=C(C=C1)C(=C2C=CC(=O)C=C2)C3=C(C=CC=C3C4=CC=C(C=C4)O)C#CC5=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