4-Cyanophenyl 4-heptylbenzoate

C21H23NO2CAS 38690-76-5321.42 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C21H23NO2
Molar mass
321.42 g/mol
Exact mass
321.1729 Da
logP
5.29Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
8

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
38690-76-5
SMILES
CCCCCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIKey
ZWAUTNYPKHVAEZ-UHFFFAOYSA-N
InChI
InChI=1S/C21H23NO2/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)21(23)24-20-14-10-18(16-22)11-15-20/h8-15H,2-7H2,1H3

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Names and synonyms

13 names · show all
  • Benzoic acid, 4-heptyl-, 4-cyanophenyl ester
  • p′-Cyanophenyl p-heptylbenzoate
  • p-Cyanophenyl p-heptylbenzoate
  • 4′-Cyanophenyl 4-heptylbenzoate
  • ZhK 489
  • Ro CE 154
  • 4-Cyanophenyl 4′-n-heptylbenzoate
  • 4-Cyanophenyl 4′-heptylbenzoate
  • L 7CN
  • p-Cyanophenyl p′-heptylbenzoate
  • 4-Heptyl-4′-cyanophenyl benzoate
  • p-Cyanophenyl p-n-heptylbenzoate
  • 7CE

Work with 4-Cyanophenyl 4-heptylbenzoate

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-butylbenzoate38690-77-690 % similar p-Pentylphenyl p-propylbenzoate50649-60-074 % similar 6CB41122-70-758 % similar 4′-Heptyl-4-cyanobiphenyl41122-71-858 % similar 4'-Octyl-4-cyanobiphenyl52709-84-958 % similar 4-Cyano-4′-pentylbiphenyl40817-08-156 % similar 4′′-Pentyl-4-cyano-p-terphenyl54211-46-056 % similar 4-Butylbenzonitrile20651-73-454 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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