2-(4-methoxyphenyl)-1,2-diphenylethan-1-one

• ChemBase ID: 173128
• Molecular Formular: C21H18O2
• Molecular Mass: 302.36642
• Monoisotopic Mass: 302.13067982
• SMILES: c1cc(ccc1C(C(=O)c1ccccc1)c1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H18O2/c1-23-19-14-12-17(13-15-19)20(16-8-4-2-5-9-16)21(22)18-10-6-3-7-11-18/h2-15,20H,1H3
• InChIKey: OSTWOIBSEBPRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1,2-diphenylethan-1-one
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1,2-diphenylethanone
• Synonyms: 2-(4-Methoxyphenyl)-1,2-diphenylethanone; 2-p-Anisyl-1,2-diphenylethanone; NSC 41231; α-(4-Methoxyphenyl)deoxybenzoin; 2-(4-Methoxyphenyl)-1,2-diphenyl-ethanone; 2-(p-Methoxyphenyl)-2-phenyl-acetophenone

Database IDs

• CAS Number: 5543-97-5
• PubChem SID: 164229038
• PubChem CID: 237568

CALCULATED PROPERTIES

• Acid pKa: 19.413506
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.884352
• LogD (pH = 7.4): 4.884352
• Log P: 4.884352
• Molar Refractivity: 92.3154 cm^3
• Polarizability: 35.815907 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Powder

DETAILS

Toronto Research Chemicals - M266200

Intermediate in the preparation of clomiphene and tamoxifen analogs.

REFERENCES

• Stanciuc, O. & Balaban, A.; J. Pharm. Sci. 82, 927 (1993)