Ethyl 4-(4-cyanophenyl)butanoate

C₁₃H₁₅NO₂CAS 131379-33-4217.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₅NO₂
Molar mass: 217.27 g/mol
Exact mass: 217.1103 Da
logP: 2.44Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5

Identifiers

CAS number

131379-33-4

SMILES

CCOC(=O)CCCC1=CC=C(C=C1)C#N

InChIKey

ZORSOGWZLSCDQV-UHFFFAOYSA-N

InChI

InChI=1S/C13H15NO2/c1-2-16-13(15)5-3-4-11-6-8-12(10-14)9-7-11/h6-9H,2-5H2,1H3

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Names and synonyms

1 names

Benzenebutanoic acid, 4-cyano-, ethyl ester

Work with Ethyl 4-(4-cyanophenyl)butanoate

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

Ethyl 3-phenylpropanoate2021-28-556 % similar Ethyl p-cyanobenzoate7153-22-256 % similar Diethyl glutarate818-38-253 % similar 3-(4-Bromophenyl)propionic acid ethyl ester40640-98-052 % similar Diethyl sebacate110-40-750 % similar Diethyl pimelate2050-20-650 % similar Diethyl suberate2050-23-950 % similar 4-Butylbenzonitrile20651-73-450 % similar

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

Same formula

7-Ethylamino-4,6-dimethylcoumarin26078-25-1 (-)-Securinine5610-40-2 8-Hydroxyjulolidine-9-carboxaldehyde63149-33-7 Ethyl α-cyano-α-ethylbenzeneacetate718-71-8 4-(4-Oxocyclohexyl)benzamide73204-06-5 (±)-Glutethimide77-21-4

Elsewhere

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