4-[(4-Pentylphenoxy)carbonyl]phenyl 4-cyanobenzoate

Base Information

Chemical Name:4-[(4-Pentylphenoxy)carbonyl]phenyl 4-cyanobenzoate
CAS No.:50687-45-1
Molecular Formula:C26H23NO4
Molecular Weight:413.473
Hs Code.:
DSSTox Substance ID:DTXSID60550197
Wikidata:Q82429427
Mol file:50687-45-1.mol

Synonyms:50687-45-1;DB5CN;4-[(4-Pentylphenoxy)carbonyl]phenyl 4-cyanobenzoate;SCHEMBL8375386;DTXSID60550197

Suppliers and Price of 4-[(4-Pentylphenoxy)carbonyl]phenyl 4-cyanobenzoate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 4-[(4-Pentylphenoxy)carbonyl]phenyl 4-cyanobenzoate

Chemical Property:

XLogP3:6.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:10
Exact Mass:413.16270821
Heavy Atom Count:31
Complexity:615

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)C#N

Technology Process of 4-[(4-Pentylphenoxy)carbonyl]phenyl 4-cyanobenzoate

There total 7 articles about 4-[(4-Pentylphenoxy)carbonyl]phenyl 4-cyanobenzoate 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: 92.0%

: 50687-64-4
benzoic acid 4-hydroxy-4-pentylphenyl ester

: 6068-72-0
4-cyanobenzoyl chlorIde

: 50687-45-1
benzoic acid 4-cyano-4-<(4-pentylphenoxy) carbonyl>phenyl ester

Guidance literature:: With triethylamine; In benzene; for 5h;
DOI:10.1063/1.457798

Reference yield:

: 1486-51-7
p-(benzyloxy)benzoic acid

: 50687-45-1
benzoic acid 4-cyano-4-<(4-pentylphenoxy) carbonyl>phenyl ester

Guidance literature:: Multi-step reaction with 3 steps

1: 69 percent / 1-hydroxybenzotriazole hydrate, N-(N,N'-dimethylaminopropyl)-N'-ethylcarbodiimide hydrochloride, triethylamine / dimethylformamide / 1.) r.t., 2 days; 2.) 50 deg C, 3 h

2: 90 percent / H₂ / 5percent palladium on carbon / acetic acid / 2585.7 Torr / Ambient temperature

3: 65 percent / triethylamine / benzene / 2 h / Ambient temperature

With hydrogen; 1-hydroxybenzotriazol-hydrate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; palladium on activated charcoal; In acetic acid; N,N-dimethyl-formamide; benzene;

Reference yield:

: 111973-82-1
benzoic acid, 4-(phenylmethoxy)-4-pentylphenyl ester

: 50687-45-1
benzoic acid 4-cyano-4-<(4-pentylphenoxy) carbonyl>phenyl ester

Guidance literature:: Multi-step reaction with 2 steps

1: 90 percent / H₂ / 5percent palladium on carbon / acetic acid / 2585.7 Torr / Ambient temperature

2: 65 percent / triethylamine / benzene / 2 h / Ambient temperature

With hydrogen; triethylamine; palladium on activated charcoal; In acetic acid; benzene;