chempirical

Diethyl (4-chlorobenzamido)propanedioate

C14H16ClNO5CAS 81918-01-6313.73 g/mol

Open in Covalent MOL file
OOOONHOCl
AmideAryl halideEster

Properties

Molecular formula
C14H16ClNO5
Molar mass
313.73 g/mol
Exact mass
313.0717 Da
logP
1.56Crippen estimate
Polar surface area
81.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
81918-01-6
SMILES
CCOC(=O)C(C(=O)OCC)NC(=O)C1=CC=C(C=C1)Cl
InChIKey
KTKBMOLVXVIHQA-UHFFFAOYSA-N
InChI
InChI=1S/C14H16ClNO5/c1-3-20-13(18)11(14(19)21-4-2)16-12(17)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,16,17)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Diethyl 2-[4-(chlorobenzoyl)amino]malonate

Work with Diethyl (4-chlorobenzamido)propanedioate

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 4-chlorobenzoate7335-27-554 % similar Ethyl 4-chlorobenzoylformate34966-48-850 % similar Diethyl N-(4-aminobenzoyl)-L-glutamate13726-52-848 % similar 1,5-Diethyl N-[4-(methylamino)benzoyl]-L-glutamate2378-95-248 % similar DL-p-Chlorophenylalanine ethyl ester hydrochloride52031-05-748 % similar 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester2881-63-248 % similar p-Chlorophenylacetic acid ethyl ester14062-24-944 % similar 4-Chlorobenzoic acid hydrazide536-40-343 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook