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

Systemtic Name: [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxidanylidene-ethyl] 2-phenylbutanoate Openeye Name: [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethyl] 2-phenylbutanoate CAS Name: 2-phenylbutanoic 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-phenylbutanoate Traditional Name: 2-phenylbutyric acid [2-keto-2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]ethyl] ester Formula: C21H22N2O7 MolecularWeight: 414.40858

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N2O7/c1-2-15(14-7-4-3-5-8-14)21(25)30-13-20(24)22-16-11-18-19(12-17(16)23(26)27)29-10-6-9-28-18/h3-5,7-8,11-12,15H,2,6,9-10,13H2,1H3,(H,22,24)