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Ezetimibe Impurity 80

CAT: 1596-AR-E10945-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E10945-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1683564-75-1
Molecular Formula
C31H27F2NO3
Molecular Weight
499.56
API Name
Ezetimibe

Chemical Information

(3S,4S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CAS Number1683564-75-1
PubChem CID177833773
IUPAC Name(3S,4S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
Molecular FormulaC31H27F2NO3
Molecular Weight499.5
XLogP5.8
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity707
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)[C@@H]3[C@@H](C(=O)N3C4=CC=C(C=C4)F)CC[C@H](C5=CC=C(C=C5)F)O
InChI
InChI=1S/C31H27F2NO3/c32-24-10-6-22(7-11-24)29(35)19-18-28-30(34(31(28)36)26-14-12-25(33)13-15-26)23-8-16-27(17-9-23)37-20-21-4-2-1-3-5-21/h1-17,28-30,35H,18-20H2/t28-,29+,30+/m0/s1
InChIKey
KEYVFYMGVLFXQK-FRXPANAUSA-N
Chemical Structure
2D Structure
2D structure of (3S,4S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CAS: 1683564-75-1
CID: 177833773
Formula: C31H27F2NO3
MW: 499.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.5
XLogP35.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass499.19590005
Monoisotopic Mass499.19590005
Topological Polar Surface Area49.8 Ų
Heavy Atom Count37
Formal Charge0
Complexity707
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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