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(E)-Toremifene

CAT: 0572-TRC-T547490-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T547490-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
89778-29-0
Synonyms
2-[4-[(1E)-4-Chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethylethanamine;
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CN(C)CCOc1ccc(cc1)\C(=C(/CCCl)\c2ccccc2)\c3ccccc3
Molecular Formula
C26H28ClNO
Molecular Weight
405.96
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-(4-(4-Chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine

2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine is a stilbenoid.

CAS Number89778-29-0
PubChem CID6536897
IUPAC Name2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
Molecular FormulaC26H28ClNO
Molecular Weight406.0
XLogP7.2
Topological Polar Surface Area12.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity483
SMILES
CN(C)CCOC1=CC=C(C=C1)/C(=C(\CCCl)/C2=CC=CC=C2)/C3=CC=CC=C3
InChI
InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(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
XFCLJVABOIYOMF-OCEACIFDSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-(4-Chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine
CAS: 89778-29-0
CID: 6536897
Formula: C26H28ClNO
MW: 406.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.0
XLogP37.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass405.1859422
Monoisotopic Mass405.1859422
Topological Polar Surface Area12.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity483
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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