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Ezetimibe Impurity 82

CAT: 1596-AR-E10993-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E10993-03Size:50 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1416263-36-9
Molecular Formula
C31H27F2NO3
Molecular Weight
499.56
API Name
Ezetimibe

Chemical Information

(3R,6S)-3-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-6-(4-fluorophenyl)oxan-2-one
CAS Number1416263-36-9
PubChem CID71761673
IUPAC Name(3R,6S)-3-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-6-(4-fluorophenyl)oxan-2-one
Molecular FormulaC31H27F2NO3
Molecular Weight499.5
XLogP7
Topological Polar Surface Area47.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity693
SMILES
C1C[C@H](OC(=O)[C@H]1[C@@H](C2=CC=C(C=C2)OCC3=CC=CC=C3)NC4=CC=C(C=C4)F)C5=CC=C(C=C5)F
InChI
InChI=1S/C31H27F2NO3/c32-24-10-6-22(7-11-24)29-19-18-28(31(35)37-29)30(34-26-14-12-25(33)13-15-26)23-8-16-27(17-9-23)36-20-21-4-2-1-3-5-21/h1-17,28-30,34H,18-20H2/t28-,29+,30-/m1/s1
InChIKey
ISQMQHNWBSQAAD-DYIKCSJPSA-N
Chemical Structure
2D Structure
2D structure of (3R,6S)-3-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-6-(4-fluorophenyl)oxan-2-one
CAS: 1416263-36-9
CID: 71761673
Formula: C31H27F2NO3
MW: 499.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.5
XLogP37
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass499.19590005
Monoisotopic Mass499.19590005
Topological Polar Surface Area47.6 Ų
Heavy Atom Count37
Formal Charge0
Complexity693
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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