ethyl 3-[2-[(4-chloranyl-2-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate

Systemtic Name: ethyl 3-[2-[(4-chloranyl-2-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate Openeye Name: ethyl 3-[2-(4-chloro-2-fluoro-anilino)-2-oxo-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylate CAS Name: 3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-1-ethyl-2-methyl-5-benzimidazol-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate Traditional Name: 3-[2-(4-chloro-2-fluoro-anilino)-2-keto-ethyl]-1-ethyl-2-methyl-benzimidazol-1-ium-5-carboxylic acid ethyl ester Formula: C21H22ClFN3O3+ MolecularWeight: 418.869083

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)OCC)CC(=O)NC3=C(C=C(C=C3)Cl)F)C

Isomeric SMILES

CC[N+]1=C(N(C2=C1C=CC(=C2)C(=O)OCC)CC(=O)NC3=C(C=C(C=C3)Cl)F)C

InChI

InChI=1S/C21H21ClFN3O3/c1-4-25-13(3)26(12-20(27)24-17-8-7-15(22)11-16(17)23)19-10-14(6-9-18(19)25)21(28)29-5-2/h6-11H,4-5,12H2,1-3H3/p+1