(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one

• ChemBase ID: 287792
• Molecular Formular: C31H25F2NO3
• Molecular Mass: 497.5319064
• Monoisotopic Mass: 497.18025011
• SMILES: O=C1N(c2ccc(F)cc2)[C@H](c2ccc(OCc3ccccc3)cc2)[C@H]1CCC(=O)c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)N1C(=O)[C@@H]([C@H]1c1ccc(cc1)OCc1ccccc1)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C31H25F2NO3/c32-24-10-6-22(7-11-24)29(35)19-18-28-30(34(31(28)36)26-14-12-25(33)13-15-26)23-8-16-27(17-9-23)37-20-21-4-2-1-3-5-21/h1-17,28,30H,18-20H2/t28-,30-/m1/s1
• InChIKey: BVYNXBNCXPJQCW-PQHLKRTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
• IUPAC Traditional name: (3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
• Synonyms: (3R,4S)-4-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-oxopropyl)azetidin-2-one

Database IDs

• CAS Number: 190595-65-4
• PubChem SID: 180673323
• PubChem CID: 10720110

CALCULATED PROPERTIES

• Acid pKa: 15.717187
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.5159307
• LogD (pH = 7.4): 6.5159307
• Log P: 6.5159307
• Molar Refractivity: 137.2276 cm^3
• Polarizability: 52.49325 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%