[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxidanylidene-propyl] 2,4,5-trimethoxybenzoate

Systemtic Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxidanylidene-propyl] 2,4,5-trimethoxybenzoate Openeye Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxo-propyl] 2,4,5-trimethoxybenzoate CAS Name: 2,4,5-trimethoxybenzoic acid [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] ester IUPAC Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2,4,5-trimethoxybenzoate Traditional Name: 2,4,5-trimethoxybenzoic acid [3-(1H-benzimidazol-2-yl)-3-cyano-2-keto-propyl] ester Formula: C21H19N3O6 MolecularWeight: 409.39206

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1C(=O)OCC(=O)C(C#N)C2=NC3=CC=CC=C3N2)OC)OC

Isomeric SMILES

COC1=CC(=C(C=C1C(=O)OCC(=O)C(C#N)C2=NC3=CC=CC=C3N2)OC)OC

InChI

InChI=1S/C21H19N3O6/c1-27-17-9-19(29-3)18(28-2)8-12(17)21(26)30-11-16(25)13(10-22)20-23-14-6-4-5-7-15(14)24-20/h4-9,13H,11H2,1-3H3,(H,23,24)