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

Systemtic Name: [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxidanylidene-ethyl] 4-(3-methylphenoxy)butanoate Openeye Name: [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethyl] 4-(3-methylphenoxy)butanoate CAS Name: 4-(3-methylphenoxy)butanoic 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] 4-(3-methylphenoxy)butanoate Traditional Name: 4-(3-methylphenoxy)butyric acid [2-keto-2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]ethyl] ester Formula: C22H24N2O8 MolecularWeight: 444.43456

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24N2O8/c1-15-5-2-6-16(11-15)29-8-3-7-22(26)32-14-21(25)23-17-12-19-20(13-18(17)24(27)28)31-10-4-9-30-19/h2,5-6,11-13H,3-4,7-10,14H2,1H3,(H,23,25)