[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 4-ethoxy-5-methoxy-2-nitro-benzoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 4-ethoxy-5-methoxy-2-nitro-benzoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 4-ethoxy-5-methoxy-2-nitro-benzoate CAS Name: 4-ethoxy-5-methoxy-2-nitrobenzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate Traditional Name: 4-ethoxy-5-methoxy-2-nitro-benzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C21H22N2O9 MolecularWeight: 446.40738

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3)OC

Isomeric SMILES

CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3)OC

InChI

InChI=1S/C21H22N2O9/c1-3-29-19-11-15(23(26)27)14(10-17(19)28-2)21(25)32-12-20(24)22-13-5-6-16-18(9-13)31-8-4-7-30-16/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,22,24)