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4’-O-Benzyloxy Ezetimibe

CAT: 0572-TRC-B286310-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B286310-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
163222-32-0
Synonyms
(3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-2-azetidinone; 2-Azetidinone, 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(phenylmethoxy)phenyl]-, [3R-[3α(S*),4β]]-; (3R,4S)-4-[(4-Benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-azetidinone; 1-(4-Fluorophenyl)-3(R)-[3-(4-fluorophenyl)-3(S)-hydroxypropyl]-4(S)-(4-benzyloxyphenyl)azetidin-2-one
Hazard Statement
May cause long lasting harmful effects to aquatic life
Purity
>95% (HPLC)
Smiles
O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(OCc4ccccc4)cc3)c5ccc(F)cc5
Molecular Formula
C31 H27 F2 N O3
Molecular Weight
499.55
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-/m1/s1
Additionnal Information
IUPAC name: (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(3R,4S)-4-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)azetidin-2-one
CAS Number163222-32-0
PubChem CID10577302
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-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-/m1/s1
InChIKey
KEYVFYMGVLFXQK-DYIKCSJPSA-N
Chemical Structure
2D Structure
2D structure of (3R,4S)-4-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)azetidin-2-one
CAS: 163222-32-0
CID: 10577302
Formula: C31H27F2NO3
MW: 499.5
Interactive 3D Structure
Loading 3D structure...
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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