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Toremifene Impurity 7

CAT: 1299-RM-T151807-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T151807-01Size:10 mg
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CAS Number
110503-62-3
Synonyms
(Z) -4- (4-chloro-1- (4- (2- (dimethylamino) ethoxy) phenyl) -2-phenylbut-1-en-1-yl) phenol
Molecular Formula
C26H28ClNO2
Molecular Weight
421.96
Target Alternative Name
Toremifene
Product Name Synonym
(Z) -4- (4-chloro-1- (4- (2- (dimethylamino) ethoxy) phenyl) -2-phenylbut-1-en-1-yl) phenol

Chemical Information

4-Hydroxytoremifene

metabolite of toremifene; RN refers to (Z)-isomer; structure in first source

CAS Number110503-62-3
PubChem CID3035198
IUPAC Name4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
Molecular FormulaC26H28ClNO2
Molecular Weight422.0
XLogP6.8
Topological Polar Surface Area32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity513
SMILES
CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=C(C=C3)O
InChI
InChI=1S/C26H28ClNO2/c1-28(2)18-19-30-24-14-10-22(11-15-24)26(21-8-12-23(29)13-9-21)25(16-17-27)20-6-4-3-5-7-20/h3-15,29H,16-19H2,1-2H3/b26-25-
InChIKey
OIUCUUXSMIJSEB-QPLCGJKRSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxytoremifene
CAS: 110503-62-3
CID: 3035198
Formula: C26H28ClNO2
MW: 422.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.0
XLogP36.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass421.1808568
Monoisotopic Mass421.1808568
Topological Polar Surface Area32.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity513
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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