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

• ChemBase ID: 173115
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: c1(ccc(cc1)C(C(=O)c1ccccc1)CC)OC
• Canonical SMILES: CCC(C(=O)c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C17H18O2/c1-3-16(13-9-11-15(19-2)12-10-13)17(18)14-7-5-4-6-8-14/h4-12,16H,3H2,1-2H3
• InChIKey: DAAYJBQDRCKIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1-phenylbutan-1-one
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1-phenylbutan-1-one
• Synonyms: 2-(4-Methoxyphenyl)-1-phenyl-1-butanone; 2-(p-Methoxyphenyl)butyrophenone

Database IDs

• CAS Number: 35258-39-0
• PubChem SID: 164229025
• PubChem CID: 12787796

CALCULATED PROPERTIES

• Acid pKa: 17.27408
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.195117
• LogD (pH = 7.4): 4.195117
• Log P: 4.195117
• Molar Refractivity: 76.8214 cm^3
• Polarizability: 29.87992 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - M266100

An intermediate for the synthesis of Tamoxifen

REFERENCES

• Ruenitz, P.C., et al.: J. Med. Chem., 25, 1056 (1982)