[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxidanylidene-ethyl] 3,4,5-trimethoxybenzoate

Systemtic Name: [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxidanylidene-ethyl] 3,4,5-trimethoxybenzoate Openeye Name: [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethyl] 3,4,5-trimethoxybenzoate CAS Name: 3,4,5-trimethoxybenzoic acid [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate Traditional Name: 3,4,5-trimethoxybenzoic acid [2-keto-2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]ethyl] ester Formula: C21H22N2O10 MolecularWeight: 462.40678

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(=O)OCC(=O)NC2=CC3=C(C=C2[N+](=O)[O-])OCCCO3

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OCC(=O)NC2=CC3=C(C=C2[N+](=O)[O-])OCCCO3

InChI

InChI=1S/C21H22N2O10/c1-28-17-7-12(8-18(29-2)20(17)30-3)21(25)33-11-19(24)22-13-9-15-16(10-14(13)23(26)27)32-6-4-5-31-15/h7-10H,4-6,11H2,1-3H3,(H,22,24)