CAS 177748-20-8

4-[(1E)-4-Chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenyl 2,2-dimethylpropanoate

Description:

The chemical substance known as "4-[(1E)-4-Chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenyl 2,2-dimethylpropanoate," with the CAS number 177748-20-8, is a complex organic compound characterized by its multi-functional structure. It features a chloro-substituted phenyl group, a dimethylamino ethoxy moiety, and a butenyl linkage, indicating potential reactivity and biological activity. The presence of the ester functional group (propanoate) suggests it may exhibit properties typical of esters, such as volatility and solubility in organic solvents. The compound's structure implies it may interact with biological systems, possibly serving as a pharmaceutical agent or a research chemical. Its molecular complexity indicates potential applications in medicinal chemistry, particularly in the development of targeted therapies. However, specific characteristics such as solubility, melting point, and biological activity would require empirical data for precise evaluation. Safety and handling considerations are essential, given the presence of chlorine and the dimethylamino group, which may pose toxicity risks.

Formula: C₃₁H₃₆ClNO₃

InChI: InChI=1S/C31H36ClNO3/c1-31(2,3)30(34)36-27-17-13-25(14-18-27)29(28(19-20-32)23-9-7-6-8-10-23)24-11-15-26(16-12-24)35-22-21-33(4)5/h6-18H,19-22H2,1-5H3/b29-28+

InChI key: InChIKey=QKWCTPTUWXTFRE-ZQHSETAFSA-N

SMILES: C(=C(\CCCl)/C1=CC=CC=C1)(\C2=CC=C(OC(C(C)(C)C)=O)C=C2)/C3=CC=C(OCCN(C)C)C=C3

Synonyms:

• 4-[(1E)-4-Chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenyl 2,2-dimethylpropanoate
• Propanoic acid, 2,2-dimethyl-, 4-[(1E)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenyl ester
• Propanoic acid, 2,2-dimethyl-, 4-[4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenyl ester, (E)-
• Propanoic acid, 2,2-dimethyl-, 4-[(1E)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenyl ester

4-Pivaloyloxy Toremifene

Controlled Product

CAS: 177748-20-8

Applications Protected 4-Hydroxy Toremifene (H954500), a metabolite of Toremifene (T547500). 4-Pivaloyloxy Toremifene is used in the preparation of Tamoxifen (T006000) analogs with improved binding selectivity towards the orphan estrogen-related receptor γ and the classical estrogen receptor α.
References Chao, E. et al.: Bioorg. Med. Chem. Lett., 16, 821 (2006)

Formula: C₃₁H₃₆ClNO₃

Color and Shape: Neat

Molecular weight: 506.08

Ref: TR-P550775