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Toremifene Impurity 4

CAT: 1299-RM-T151804-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T151804-02Size:25 mg
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CAS Number
176671-73-1
Synonyms
(Z) -2- (4- (4-chloro-1,2-diphenylbut-1-en-1-yl) phenoxy) -N-methylethanamine hydrochloride
Molecular Formula
C25H26ClNO HCl
Molecular Weight
391.93 36.46
Target Alternative Name
Toremifene
Product Name Synonym
(Z) -2- (4- (4-chloro-1,2-diphenylbut-1-en-1-yl) phenoxy) -N-methylethanamine hydrochloride

Chemical Information

Toremifene Impurity 4
CAS Number176671-73-1
PubChem CID131667493
IUPAC Name2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N-methylethanamine;hydrochloride
Molecular FormulaC25H27Cl2NO
Molecular Weight428.4
Topological Polar Surface Area21.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity457
SMILES
CNCCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3.Cl
InChI
InChI=1S/C25H26ClNO.ClH/c1-27-18-19-28-23-14-12-22(13-15-23)25(21-10-6-3-7-11-21)24(16-17-26)20-8-4-2-5-9-20;/h2-15,27H,16-19H2,1H3;1H/b25-24-;
InChIKey
XSYDBYOGXKDAHE-BJFQDICYSA-N
Chemical Structure
2D Structure
2D structure of Toremifene Impurity 4
CAS: 176671-73-1
CID: 131667493
Formula: C25H27Cl2NO
MW: 428.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass427.1469699
Monoisotopic Mass427.1469699
Topological Polar Surface Area21.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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