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Ezetimibe Ring-opening Dehydrate Impurity

CAT: 1596-AR-E09009-06Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E09009-06Size:50 Units
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CAS Number
1292292-63-7
Synonyms
(R) -5- (4-fluorophenyl) -2- ((S) - ((4-fluorophenyl) amino) (4-hydroxyphenyl) methyl) pent-4-enoic acid; (αR, βS) - β-[ (4-fluorophenyl) amino]-α-[3- (4-fluorophenyl) -2-propen-1-yl]-4-hydroxy benzenepropanoic acid
Molecular Formula
C24H21F2NO3
Molecular Weight
409.40
API Name
Ezetimibe

Chemical Information

Ezetimibe Impurity 37
CAS Number1292292-63-7
PubChem CID58827444
IUPAC Name(E,2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid
Molecular FormulaC24H21F2NO3
Molecular Weight409.4
XLogP6
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count30
Formal Charge0
Complexity549
SMILES
C1=CC(=CC=C1/C=C/C[C@H]([C@@H](C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)O)F
InChI
InChI=1S/C24H21F2NO3/c25-18-8-4-16(5-9-18)2-1-3-22(24(29)30)23(17-6-14-21(28)15-7-17)27-20-12-10-19(26)11-13-20/h1-2,4-15,22-23,27-28H,3H2,(H,29,30)/b2-1+/t22-,23-/m1/s1
InChIKey
KUJABBVXRKHBBR-NVAVVYFISA-N
Chemical Structure
2D Structure
2D structure of Ezetimibe Impurity 37
CAS: 1292292-63-7
CID: 58827444
Formula: C24H21F2NO3
MW: 409.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.4
XLogP36
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass409.14894986
Monoisotopic Mass409.14894986
Topological Polar Surface Area69.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity549
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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