1-(2-Hydroxy-4-methoxyphenyl)-3-phenylpropan-1-one
PubChem CID: 1214726
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 22141-31-7, 1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropan-1-one, 1-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1-propanone, 2'-Hydroxy-4'-methoxydihydrochalcone, 1-Propanone, 1-(2-hydroxy-4-methoxyphenyl)-3-phenyl-, 2'-Hydroxy-4'-methoxy-3-phenylpropiophenone, AK-087/42718243, MLS001182616, CHEMBL1698547, SCHEMBL10829584, DTXSID20361049, HMS2780F17, LMPK12120443, SMR000476557 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Description | 2'-hydroxy-4'-methoxydihydrochalcone is a member of the class of compounds known as 2'-hydroxy-dihydrochalcones. 2'-hydroxy-dihydrochalcones are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 2'-hydroxy-4'-methoxydihydrochalcone is considered to be a flavonoid lipid molecule. 2'-hydroxy-4'-methoxydihydrochalcone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2'-hydroxy-4'-methoxydihydrochalcone can be found in black crowberry, which makes 2'-hydroxy-4'-methoxydihydrochalcone a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C16H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQCZZYGBJVMLOG-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2'-Hydroxy-4'-methoxy-3-phenylpropiophenone |
| Compound Name | 1-(2-Hydroxy-4-methoxyphenyl)-3-phenylpropan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.11 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 256.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.004534621052631 |
| Inchi | InChI=1S/C16H16O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,18H,7,10H2,1H3 |
| Smiles | COC1=CC(=C(C=C1)C(=O)CCC2=CC=CC=C2)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Empetrum Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients