[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-azanyl-3-nitro-benzoate

Systemtic Name: [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-azanyl-3-nitro-benzoate Openeye Name: [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxo-ethyl] 4-amino-3-nitro-benzoate CAS Name: 4-amino-3-nitrobenzoic acid [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate Traditional Name: 4-amino-3-nitro-benzoic acid [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-keto-ethyl] ester Formula: C21H25N3O7 MolecularWeight: 431.4391

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)CCNC(=O)COC(=O)C2=CC(=C(C=C2)N)[N+](=O)[O-])OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)CCNC(=O)COC(=O)C2=CC(=C(C=C2)N)[N+](=O)[O-])OCC

InChI

InChI=1S/C21H25N3O7/c1-3-29-18-8-5-14(11-19(18)30-4-2)9-10-23-20(25)13-31-21(26)15-6-7-16(22)17(12-15)24(27)28/h5-8,11-12H,3-4,9-10,13,22H2,1-2H3,(H,23,25)