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

• ChemBase ID: 173116
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: c1ccc(cc1)C(C(=O)c1ccc(cc1)OC)CC
• Canonical SMILES: CCC(C(=O)c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C17H18O2/c1-3-16(13-7-5-4-6-8-13)17(18)14-9-11-15(19-2)12-10-14/h4-12,16H,3H2,1-2H3
• InChIKey: IADSVVKUBCYPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78423-10-6
• PubChem SID: 164229026
• PubChem CID: 3642181

CALCULATED PROPERTIES

• Acid pKa: 17.505627
• 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: 29.879784 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichlormethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M266105

An intermediate for the synthesis of Tamoxifen.

REFERENCES

• Beer, M. L.; J. Med. Chem. 53, 8012 (2010)