1-(4-Hydroxy-3-Methoxyphenyl)-7-(4-Hydroxyphenyl)Heptan-3-One
PubChem CID: 45276920
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| Compound Synonyms | CHEBI:70701, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one, CHEMBL1270259, Q27139032 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUMBVGAYXWDALH-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.592 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.161 |
| Compound Name | 1-(4-Hydroxy-3-Methoxyphenyl)-7-(4-Hydroxyphenyl)Heptan-3-One |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1028296 |
| Inchi | InChI=1S/C20H24O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h6-7,9-11,13-14,22-23H,2-5,8,12H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
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