2-(4-methoxyphenyl)-1-phenylethan-1-one

• ChemBase ID: 173106
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1(ccc(cc1)CC(=O)c1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)c1ccccc1
• InChI: InChI=1S/C15H14O2/c1-17-14-9-7-12(8-10-14)11-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: JABKESJVYSQBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1-phenylethanone
• Synonyms: 2-(4-Methoxyphenyl)-1-phenyl-ethanone; 1-Phenyl-2-(4-methoxyphenyl)ethanone; 2-p-Anisyl-1-phenylethanone; 4'-Methoxydeoxybenzoin; NSC 26657; p-Methoxybenzyl Phenyl Ketone; 2-(4-Methoxyphenyl)acetophenone

Database IDs

• CAS Number: 24845-40-7
• PubChem SID: 164229016
• PubChem CID: 231092

CALCULATED PROPERTIES

• Acid pKa: 16.241905
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.207562
• LogD (pH = 7.4): 3.207562
• Log P: 3.207562
• Molar Refractivity: 67.6459 cm^3
• Polarizability: 26.18904 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M265795

An intermediate for the synthesis of many biologically active molecules including receptor ligands and enzyme inhibitors

REFERENCES

• Miyashita, A., et al.: Chem. Pharm. Bull., 45, 1235 (1997)
• Collins, I., et al.: J. Med. Chem., 45, 1887 (1997)
• Miller, W.H., et al.: Bioorg. Med. Chem. Lett., 13, 1483 (1997)