chempirical

4-Cyanophenyl 4-butylbenzoate

C18H17NO2CAS 38690-77-6279.34 g/mol

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OON
EsterNitrile

Properties

Molecular formula
C18H17NO2
Molar mass
279.34 g/mol
Exact mass
279.1259 Da
Melting point
−20 °C
logP
4.12Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Identifiers

CAS number
38690-77-6
SMILES
CCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIKey
XQRFASOUJIKXRE-UHFFFAOYSA-N
InChI
InChI=1S/C18H17NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4H2,1H3

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Names and synonyms

9 names
  • Benzoic acid, 4-butyl-, 4-cyanophenyl ester
  • p-Cyanophenyl p′-butylbenzoate
  • p-Cyanophenyl p-butylbenzoate
  • p′-Cyanophenyl p-butylbenzoate
  • 4′-Cyanophenyl 4-butylbenzoate
  • 4-Cyanophenyl 4′-butylbenzoate
  • ZhK 487
  • p-Cyanophenyl p-n-butylbenzoate
  • 4-BEB-C

Work with 4-Cyanophenyl 4-butylbenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Cyanophenyl 4-heptylbenzoate38690-76-590 % similar p-Pentylphenyl p-propylbenzoate50649-60-069 % similar 4-Butylbenzonitrile20651-73-461 % similar 4′-Butyl-4-cyanobiphenyl52709-83-856 % similar Ethyl p-cyanobenzoate7153-22-255 % similar Methyl 4-cyanobenzoate1129-35-751 % similar 4-Cyano-4'-pentylbiphenyl40817-08-151 % similar 4′′-Pentyl-4-cyano-P-terphenyl54211-46-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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