7-(4-Hydroxy-3-methoxy-phenyl)-1-(4-hydroxy-phenyl)-hept-4-en-3-one
PubChem CID: 637455
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL463438, 7-(4-Hydroxy-3-methoxy-phenyl)-1-(4-hydroxy-phenyl)-hept-4-en-3-one, (4E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-4-en-3-one, 4-hepten-3-one, 7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-, (4E)-, InChI=1/C20H22O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h3,5,7-9,11-14,22-23H,2,4,6,10H2,1H3/b5-3 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEOOCMNDBQQASK-HWKANZROSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.246 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.84 |
| Compound Name | 7-(4-Hydroxy-3-methoxy-phenyl)-1-(4-hydroxy-phenyl)-hept-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.080730399999999 |
| Inchi | InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h3,5,7-9,11-14,22-23H,2,4,6,10H2,1H3/b5-3+ |
| Smiles | COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
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