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

Systemtic Name: [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxidanylidene-ethyl] 2-(4-methylphenyl)ethanoate Openeye Name: [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethyl] 2-(p-tolyl)acetate CAS Name: 2-(4-methylphenyl)acetic 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] 2-(4-methylphenyl)acetate Traditional Name: 2-(p-tolyl)acetic acid [2-keto-2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]ethyl] ester Formula: C20H20N2O7 MolecularWeight: 400.382

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CC(=O)OCC(=O)NC2=CC3=C(C=C2[N+](=O)[O-])OCCCO3

Isomeric SMILES

CC1=CC=C(C=C1)CC(=O)OCC(=O)NC2=CC3=C(C=C2[N+](=O)[O-])OCCCO3

InChI

InChI=1S/C20H20N2O7/c1-13-3-5-14(6-4-13)9-20(24)29-12-19(23)21-15-10-17-18(11-16(15)22(25)26)28-8-2-7-27-17/h3-6,10-11H,2,7-9,12H2,1H3,(H,21,23)