(E)-2,2-Dimethyl-propanoic Acid 4-[4-Chloro-1-(4-hydroxyphenyl)-2-phenyl-1-butenyl]phenyl Ester

Base Information

• Chemical Name: (E)-2,2-Dimethyl-propanoic Acid 4-[4-Chloro-1-(4-hydroxyphenyl)-2-phenyl-1-butenyl]phenyl Ester
• CAS No.: 177748-18-4
• Molecular Formula: C27H27ClO3
• Molecular Weight: 434.95448
• DSSTox Substance ID: DTXSID801113650
• Mol file: 177748-18-4.mol

Synonyms:177748-18-4;(E)-2,2-Dimethyl-propanoic Acid 4-[4-Chloro-1-(4-hydroxyphenyl)-2-phenyl-1-butenyl]phenyl Ester;[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;PIGIBJSRCPAYEL-OCOZRVBESA-N;DTXSID801113650;Propanoic acid, 2,2-dimethyl-, 4-[4-chloro-1-(4-hydroxyphenyl)-2-phenyl-1-butenyl]phenyl ester, (E)-

Chemical Property of (E)-2,2-Dimethyl-propanoic Acid 4-[4-Chloro-1-(4-hydroxyphenyl)-2-phenyl-1-butenyl]phenyl Ester

Chemical Property:

• Solubility.: Acetone, Dichloromethane, Methanol
• XLogP3: 8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 434.1648724
• Heavy Atom Count: 31
• Complexity: 599

Purity/Quality:

97% ^*data from raw suppliers

(E)-2,2-Dimethyl-propanoicAcid4-[4-Chloro-1-(4-hydroxyphenyl)-2-phenyl-1-butenyl]phenylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C(=O)OC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=C(C=C3)O
• Isomeric SMILES: CC(C)(C)C(=O)OC1=CC=C(C=C1)/C(=C(\CCCl)/C2=CC=CC=C2)/C3=CC=C(C=C3)O
• Uses: Intermediate in the preparation of Toremifene metabolites.

Technology Process of (E)-2,2-Dimethyl-propanoic Acid 4-[4-Chloro-1-(4-hydroxyphenyl)-2-phenyl-1-butenyl]phenyl Ester

There total 7 articles about (E)-2,2-Dimethyl-propanoic Acid 4-[4-Chloro-1-(4-hydroxyphenyl)-2-phenyl-1-butenyl]phenyl Ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 77.0%

3-chloropropiophenone (936-59-4) + [4-(4-hydroxybenzoyl)phenyl]-2,2-dimethyl propanoate (114031-67-3) → 2,2-Dimethyl-propionic acid 4-[(Z)-4-chloro-1-(4-hydroxy-phenyl)-2-phenyl-but-1-enyl]-phenyl ester (177748-18-4) + 2,2-Dimethyl-propionic acid 4-[(E)-4-chloro-1-(4-hydroxy-phenyl)-2-phenyl-but-1-enyl]-phenyl ester (177748-18-4)

Guidance literature:

With titanium tetrachloride; zinc; In tetrahydrofuran; for 5h; Yields of byproduct given; Heating;

DOI:10.1021/jo952279l

Reference yield: 77.0%

3-chloropropiophenone (936-59-4) + [4-(4-hydroxybenzoyl)phenyl]-2,2-dimethyl propanoate (114031-67-3) → 2,2-Dimethyl-propionic acid 4-[(Z)-4-chloro-1-(4-hydroxy-phenyl)-2-phenyl-but-1-enyl]-phenyl ester (177748-18-4) + 2,2-Dimethyl-propionic acid 4-[(E)-4-chloro-1-(4-hydroxy-phenyl)-2-phenyl-but-1-enyl]-phenyl ester (177748-18-4)

Guidance literature:

With titanium tetrachloride; zinc; In tetrahydrofuran; for 5h; Yields of byproduct given; Heating;

DOI:10.1021/jo952279l

Reference yield:

pivaloyl chloride (3282-30-2) → 2,2-Dimethyl-propionic acid 4-[(Z)-4-chloro-1-(4-hydroxy-phenyl)-2-phenyl-but-1-enyl]-phenyl ester (177748-18-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) sodium hydride / 1.) THF, mineral oil, room temperature, 30 min, 2.) THF, mineral oil, 2 h

2: zinc, TiCl₄ / tetrahydrofuran / 5 h / Heating

With titanium tetrachloride; sodium hydride; zinc; In tetrahydrofuran;

DOI:10.1021/jo952279l

upstream raw materials:

3-chloropropiophenone

[4-(4-hydroxybenzoyl)phenyl]-2,2-dimethyl propanoate

pivaloyl chloride

4,4'-Dihydroxybenzophenone

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