[2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 3-bromanyl-5-methoxy-4-phenylmethoxy-benzoate

Systemtic Name: [2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 3-bromanyl-5-methoxy-4-phenylmethoxy-benzoate Openeye Name: [2-[2-cyanoethyl(methyl)amino]-2-oxo-ethyl] 4-benzyloxy-3-bromo-5-methoxy-benzoate CAS Name: 3-bromo-5-methoxy-4-phenylmethoxybenzoic acid [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-phenylmethoxybenzoate Traditional Name: 4-benzoxy-3-bromo-5-methoxy-benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-keto-ethyl] ester Formula: C21H21BrN2O5 MolecularWeight: 461.30584

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC#N)C(=O)COC(=O)C1=CC(=C(C(=C1)Br)OCC2=CC=CC=C2)OC

Isomeric SMILES

CN(CCC#N)C(=O)COC(=O)C1=CC(=C(C(=C1)Br)OCC2=CC=CC=C2)OC

InChI

InChI=1S/C21H21BrN2O5/c1-24(10-6-9-23)19(25)14-29-21(26)16-11-17(22)20(18(12-16)27-2)28-13-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,10,13-14H2,1-2H3