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

• ChemBase ID: 89290
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O=C(c1ccc(cc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C15H14O2/c1-17-14-9-7-13(8-10-14)15(16)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
• InChIKey: PLALKSRAHVYFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-phenylethanone
• Synonyms: Benzyl 4-methoxyphenyl ketone; 4'-Methoxy-2-phenylacetophenone; p-ANISYL BENZYL KETONE; 1-(4-Methoxyphenyl)-2-phenyl-ethanone; 2-Phenyl-p-methoxyacetophenone; 4-Methoxy-α-phenylacetophenone; 4-Methoxydeoxybenzoin; Benzyl p-Methoxyphenyl Ketone; NSC 26658; p-Anisyl Benzyl Ketone; 1-(4-Methoxyphenyl)acetophenone

Database IDs

• CAS Number: 1023-17-2
• MDL Number: MFCD00017177
• PubChem SID: 162076171
• PubChem CID: 231093

CALCULATED PROPERTIES

• Acid pKa: 16.475431
• 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: 26.188902 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Crystalline Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

MP Biomedicals - 05220242

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - M265800

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

REFERENCES

• Chesworth, R., et al.: Bioorg. Med. Chem. Lett., 15, 5562 (2005)
• Gupta, A., et al.: Med. Chem., 3, 241 (2005)
• Ramajayam, R., et al.: Eur. J. Med. Chem., 43, 2004 (2005)