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Toremifene Impurity 1

CAT: 1299-RM-T151801-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T151801-02Size:25 mg
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CAS Number
163130-29-8
Synonyms
(Z) -2- (4- (4-chloro-1,2-diphenylbut-1-en-1-yl) phenoxy) -N, N-dimethylethanamine oxide
Molecular Formula
C26H28ClNO2
Molecular Weight
421.96
Target Alternative Name
Toremifene
Product Name Synonym
(Z) -2- (4- (4-chloro-1,2-diphenylbut-1-en-1-yl) phenoxy) -N, N-dimethylethanamine oxide

Chemical Information

Toremifene N-Oxide
CAS Number163130-29-8
PubChem CID101919680
IUPAC Name2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
Molecular FormulaC26H28ClNO2
Molecular Weight422.0
XLogP6.6
Topological Polar Surface Area27.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity527
SMILES
C[N+](C)(CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3)[O-]
InChI
InChI=1S/C26H28ClNO2/c1-28(2,29)19-20-30-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
InChIKey
KDHIASPFJAGSRF-QPLCGJKRSA-N
Chemical Structure
2D Structure
2D structure of Toremifene N-Oxide
CAS: 163130-29-8
CID: 101919680
Formula: C26H28ClNO2
MW: 422.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.0
XLogP36.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass421.1808568
Monoisotopic Mass421.1808568
Topological Polar Surface Area27.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity527
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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