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Ezetimibe Impurity 115

CAT: 1596-AR-E10957-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E10957-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
204589-96-8
Molecular Formula
C31H27F2NO2
Molecular Weight
483.56
API Name
Ezetimibe

Chemical Information

Ezetimibe Impurity C115
CAS Number204589-96-8
PubChem CID15481175
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
Molecular FormulaC31H27F2NO2
Molecular Weight483.5
XLogP7.1
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity674
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)[C@@H]3[C@H](C(=O)N3C4=CC=C(C=C4)F)CCCC5=CC=C(C=C5)F
InChI
InChI=1S/C31H27F2NO2/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/h1-3,5-6,9-20,29-30H,4,7-8,21H2/t29-,30-/m1/s1
InChIKey
INJUWUVFMYTUIG-LOYHVIPDSA-N
Chemical Structure
2D Structure
2D structure of Ezetimibe Impurity C115
CAS: 204589-96-8
CID: 15481175
Formula: C31H27F2NO2
MW: 483.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.5
XLogP37.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass483.20098543
Monoisotopic Mass483.20098543
Topological Polar Surface Area29.5 Ų
Heavy Atom Count36
Formal Charge0
Complexity674
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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