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Ezetimibe Impurity S

CAT: 1299-RM-E262019-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E262019-04Size:100 mg
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CAS Number
190448-46-5
Synonyms
(1S) -1- (4-fluorophenyl) -3- ((3R) -1- (4-fluorophenyl) -2- (4-hydroxyphenyl) -4-oxoazetidin-3-yl) propyl acetate
Molecular Formula
C26H23F2NO4
Molecular Weight
451.46
Target Alternative Name
Ezetimibe
Product Name Synonym
(1S) -1- (4-fluorophenyl) -3- ((3R) -1- (4-fluorophenyl) -2- (4-hydroxyphenyl) -4-oxoazetidin-3-yl) propyl acetate

Chemical Information

1-(4-Fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl acetate
CAS Number190448-46-5
PubChem CID22252070
IUPAC Name[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
Molecular FormulaC26H23F2NO4
Molecular Weight451.5
XLogP4.5
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity667
SMILES
CC(=O)OC(CCC1C(N(C1=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)O)C4=CC=C(C=C4)F
InChI
InChI=1S/C26H23F2NO4/c1-16(30)33-24(17-2-6-19(27)7-3-17)15-14-23-25(18-4-12-22(31)13-5-18)29(26(23)32)21-10-8-20(28)9-11-21/h2-13,23-25,31H,14-15H2,1H3
InChIKey
HFQRXXWTCQBULQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-Fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl acetate
CAS: 190448-46-5
CID: 22252070
Formula: C26H23F2NO4
MW: 451.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.5
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass451.15951454
Monoisotopic Mass451.15951454
Topological Polar Surface Area66.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity667
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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