1-[2-(Benzyloxy)-6-hydroxyphenyl]ethan-1-one
PubChem CID: 2775187
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| Compound Synonyms | 4047-24-9, 1-[2-(Benzyloxy)-6-hydroxyphenyl]ethan-1-one, 1-(2-(Benzyloxy)-6-hydroxyphenyl)ethanone, 1-(2-hydroxy-6-phenylmethoxyphenyl)ethanone, MFCD00100620, 1-(2-(benzyloxy)-6-hydroxyphenyl)ethan-1-one, 2'-Benzyloxy-6'-hydroxyacetophenone, SCHEMBL1728168, CHEMBL3274354, DTXSID20379442, JLKWVASSCBEYTE-UHFFFAOYSA-N, AKOS015995003, 1-(2-Benzyloxy-6-hydroxyphenyl)-ethanone, DB-126451, CS-0357596 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Deep Smiles | CC=O)cccccc6O)))))OCcccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(COC2CCCCC2)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-hydroxy-6-phenylmethoxyphenyl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O3 |
| Scaffold Graph Node Bond Level | c1ccc(COc2ccccc2)cc1 |
| Inchi Key | JLKWVASSCBEYTE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | populneol |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 1-[2-(Benzyloxy)-6-hydroxyphenyl]ethan-1-one |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O3/c1-11(16)15-13(17)8-5-9-14(15)18-10-12-6-3-2-4-7-12/h2-9,17H,10H2,1H3 |
| Smiles | CC(=O)C1=C(C=CC=C1OCC2=CC=CC=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 Thespesia Populnea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279