[2-oxidanylidene-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 4-azanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 4-azanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 4-amino-3-nitro-benzoate CAS Name: 4-amino-3-nitrobenzoic acid [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] ester IUPAC Name: [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 4-amino-3-nitrobenzoate Traditional Name: 4-amino-3-nitro-benzoic acid [2-keto-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] ester Formula: C21H25N3O6 MolecularWeight: 415.4397

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)OCCCNC(=O)COC(=O)C2=CC(=C(C=C2)N)[N+](=O)[O-])C)C

Isomeric SMILES

CC1=CC(=C(C(=C1)OCCCNC(=O)COC(=O)C2=CC(=C(C=C2)N)[N+](=O)[O-])C)C

InChI

InChI=1S/C21H25N3O6/c1-13-9-14(2)15(3)19(10-13)29-8-4-7-23-20(25)12-30-21(26)16-5-6-17(22)18(11-16)24(27)28/h5-6,9-11H,4,7-8,12,22H2,1-3H3,(H,23,25)