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Ezetimibe Impurity 77

CAT: 1299-RM-E262077-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E262077-04Size:100 mg
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CAS Number
851860-29-2
Synonyms
(3R,4S) -3- ((S) -3- (benzyloxy) -3- (4-fluorophenyl) propyl) -1- (4-fluorophenyl) -4- (4-hydroxyphenyl) azetidin-2-one
Molecular Formula
C31H27F2NO3
Molecular Weight
499.55
Target Alternative Name
Ezetimibe
Product Name Synonym
(3R,4S) -3- ((S) -3- (benzyloxy) -3- (4-fluorophenyl) propyl) -1- (4-fluorophenyl) -4- (4-hydroxyphenyl) azetidin-2-one

Chemical Information

3-Benzyloxy-3-(fluorophenyl)propyl Ezetimibe
CAS Number851860-29-2
PubChem CID58895835
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
Molecular FormulaC31H27F2NO3
Molecular Weight499.5
XLogP6
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity707
SMILES
C1=CC=C(C=C1)CO[C@@H](CC[C@@H]2[C@H](N(C2=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)O)C5=CC=C(C=C5)F
InChI
InChI=1S/C31H27F2NO3/c32-24-10-6-22(7-11-24)29(37-20-21-4-2-1-3-5-21)19-18-28-30(23-8-16-27(35)17-9-23)34(31(28)36)26-14-12-25(33)13-15-26/h1-17,28-30,35H,18-20H2/t28-,29+,30-/m1/s1
InChIKey
LZPRYUPCZWVKOP-DYIKCSJPSA-N
Chemical Structure
2D Structure
2D structure of 3-Benzyloxy-3-(fluorophenyl)propyl Ezetimibe
CAS: 851860-29-2
CID: 58895835
Formula: C31H27F2NO3
MW: 499.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.5
XLogP36
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass499.19590005
Monoisotopic Mass499.19590005
Topological Polar Surface Area49.8 Ų
Heavy Atom Count37
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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