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Ezetimibe Impurity 76

CAT: 1299-RM-E262076-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E262076-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
190595-64-3
Synonyms
(3R,4S) -4- (4- (benzyloxy) phenyl) -1- (4-fluorophenyl) -3- ((E) -3- (4-fluorophenyl) allyl) azetidin-2-one
Molecular Formula
C31H25F2NO2
Molecular Weight
481.53
Target Alternative Name
Ezetimibe
Product Name Synonym
(3R,4S) -4- (4- (benzyloxy) phenyl) -1- (4-fluorophenyl) -3- ((E) -3- (4-fluorophenyl) allyl) azetidin-2-one

Chemical Information

(3R,4S)-4-(4-(benzyloxy)phenyl)-1-(4-fluorophenyl)-3-((E)-3-(4-fluorophenyl)allyl)azetidin-2-one
CAS Number190595-64-3
PubChem CID10672411
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
Molecular FormulaC31H25F2NO2
Molecular Weight481.5
XLogP6.8
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity714
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)[C@@H]3[C@H](C(=O)N3C4=CC=C(C=C4)F)C/C=C/C5=CC=C(C=C5)F
InChI
InChI=1S/C31H25F2NO2/c32-25-13-9-22(10-14-25)7-4-8-29-30(34(31(29)35)27-17-15-26(33)16-18-27)24-11-19-28(20-12-24)36-21-23-5-2-1-3-6-23/h1-7,9-20,29-30H,8,21H2/b7-4+/t29-,30-/m1/s1
InChIKey
XOAWEYZRAFIDHS-MCRSCRCDSA-N
Chemical Structure
2D Structure
2D structure of (3R,4S)-4-(4-(benzyloxy)phenyl)-1-(4-fluorophenyl)-3-((E)-3-(4-fluorophenyl)allyl)azetidin-2-one
CAS: 190595-64-3
CID: 10672411
Formula: C31H25F2NO2
MW: 481.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.5
XLogP36.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass481.18533536
Monoisotopic Mass481.18533536
Topological Polar Surface Area29.5 Ų
Heavy Atom Count36
Formal Charge0
Complexity714
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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