Methyl 2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoate

Base Information

• Chemical Name: Methyl 2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoate
• CAS No.: 133791-17-0
• Molecular Formula: C28H22ClNO3
• Molecular Weight: 455.941
• DSSTox Substance ID: DTXSID90933818
• Mol file: 133791-17-0.mol

Synonyms:DTXSID90933818;INXATVZSQVIIHJ-UHFFFAOYSA-N;METHYL 2-(3-{3-[2-(7-CHLOROQUINOLIN-2-YL)ETHENYL]PHENYL}-3-OXOPROPYL)BENZOATE;AKOS030241858;SB73198;FT-0655522;FT-0664955;A806679;2-[3-[3-[2-(7-chloro-2-quinolinyl)-ethenyl]phenyl]-3-oxopropyl]benzoic acid methyl ester;2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-ketopropyl]benzoic acid methyl ester;2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic acid methyl ester;Methyl 2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoate;methyl 2-[3-[3-[2-(7-chloranylquinolin-2-yl)ethenyl]phenyl]-3-oxidanylidene-propyl]benzoate

Chemical Property of Methyl 2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoate

Chemical Property:

• Appearance/Colour: White or almost white crystalline powder
• Refractive Index: 1.679
• Boiling Point: 659.7 °C at 760 mmHg
• Flash Point: 352.8 °C
• PSA: 56.26000
• Density: 1.271 g/cm³
• LogP: 6.66070
• Storage Temp.: 2-8°C
• XLogP3: 6.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 455.1288213
• Heavy Atom Count: 33
• Complexity: 695

Purity/Quality:

99.9% ^*data from raw suppliers

Methyl-2(3-(3-(2-(7-Chloro-2quinolinyl)Ethenyl)Phenyl)-3-oxopropyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1CCC(=O)C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3

Technology Process of Methyl 2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoate

There total 2 articles about Methyl 2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-oxopropyl)benzoate 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: 75.0%

C17H11BrClN + methyl 2-(3-oxopropane)benzoate (106515-77-9) → 2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester (133791-17-0)

Guidance literature:

With pyrrolidine; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 2-(di-tert-butylphosphino)-1-(2-methoxyphenyl)-1H-pyrrole; In N,N-dimethyl acetamide; at 140 ℃; for 4h; Solvent; Reagent/catalyst; Molecular sieve; Inert atmosphere;

Reference yield:

o-iodo-methyl-benzoic acid (610-97-9) + 1‐[3‐(2‐(7-chloro‐2‐quinolinyl)vinyl)phenyl]‐2-propen-1-ol → 2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester (133791-17-0)

Guidance literature:

o-iodo-methyl-benzoic acid; 1‐[3‐(2‐(7-chloro‐2‐quinolinyl)vinyl)phenyl]‐2-propen-1-ol; With triethylamine; In butan-1-ol; at 96 ℃; for 8h;

With sodium formate; In butan-1-ol; at 75 ℃;

In water; at 55 ℃; for 1h;

Reference yield: 99.0%

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester (133791-17-0) → 2-[(3S)-3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]benzoic acid methyl ester (142569-69-5)

Guidance literature:

With C₃₂H₃₉BrMnN₂O₂P; potassium tert-butylate; hydrogen; In methanol; at 20 ℃; for 16h; under 22502.3 Torr; enantioselective reaction; Glovebox; Autoclave;

DOI:10.1002/anie.201814751

upstream raw materials:

o-iodo-methyl-benzoic acid

methyl 2-(3-oxopropane)benzoate

Downstream raw materials:

2-[(3S)-3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]benzoic acid methyl ester

-2-<3-<3-<2-(7-chloro-2-quinolinyl)ethenyl>phenyl>-3-hydroxypropyl>benzoic acid methyl ester

Refernces