(3R,4S)-4-{4-[(tert-butyldiphenylsilyl)oxy]phenyl}-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one

• ChemBase ID: 168855
• Molecular Formular: C40H39F2NO3Si
• Molecular Mass: 647.8248664
• Monoisotopic Mass: 647.26672709
• SMILES: c1cc(ccc1[C@H](CC[C@H]1C(=O)N([C@@H]1c1ccc(cc1)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)c1ccc(cc1)F)O)F
• Canonical SMILES: Fc1ccc(cc1)N1C(=O)[C@@H]([C@H]1c1ccc(cc1)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)CC[C@@H](c1ccc(cc1)F)O
• InChI: InChI=1S/C40H39F2NO3Si/c1-40(2,3)47(34-10-6-4-7-11-34,35-12-8-5-9-13-35)46-33-24-16-29(17-25-33)38-36(26-27-37(44)28-14-18-30(41)19-15-28)39(45)43(38)32-22-20-31(42)21-23-32/h4-25,36-38,44H,26-27H2,1-3H3/t36-,37+,38-/m1/s1
• InChIKey: MUXDGYNFNRDXRZ-NVLDWDGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-{4-[(tert-butyldiphenylsilyl)oxy]phenyl}-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
• IUPAC Traditional name: (3R,4S)-4-{4-[(tert-butyldiphenylsilyl)oxy]phenyl}-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
• Synonyms: (3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-tert-butyldiphenylsilyloxyphenyl)-2-azetidinone; Ezetimibe Phenoxy tert-Butyldiphenylsilyl Ether

Database IDs

• CAS Number: 1042722-66-6
• PubChem SID: 162262987
• PubChem CID: 57369485

CALCULATED PROPERTIES

• Acid pKa: 14.443297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 9.9998
• LogD (pH = 7.4): 9.9998
• Log P: 9.9998
• Molar Refractivity: 178.0982 cm^3
• Polarizability: 71.10414 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - E975070

Ezetimibe Phenoxy tert-butyldiphenylsilyl ether is a substituted Ezetimibe (E975000).