[2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 2-chloranylpyridine-4-carboxylate

Systemtic Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 2-chloranylpyridine-4-carboxylate Openeye Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxo-ethyl] 2-chloropyridine-4-carboxylate CAS Name: 2-chloro-4-pyridinecarboxylic acid [2-(2,5-dimethyl-1-phenethyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-phenethylpyrrol-3-yl)-2-oxoethyl] 2-chloropyridine-4-carboxylate Traditional Name: 2-chloroisonicotinic acid [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H21ClN2O3 MolecularWeight: 396.86674

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC(=NC=C3)Cl

Isomeric SMILES

CC1=CC(=C(N1CCC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC(=NC=C3)Cl

InChI

InChI=1S/C22H21ClN2O3/c1-15-12-19(16(2)25(15)11-9-17-6-4-3-5-7-17)20(26)14-28-22(27)18-8-10-24-21(23)13-18/h3-8,10,12-13H,9,11,14H2,1-2H3