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

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl] 5-ethoxy-4-methoxy-2-nitro-benzoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-ethyl] 5-ethoxy-4-methoxy-2-nitro-benzoate CAS Name: 5-ethoxy-4-methoxy-2-nitrobenzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate Traditional Name: 5-ethoxy-4-methoxy-2-nitro-benzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-keto-ethyl] ester Formula: C21H21NO9 MolecularWeight: 431.39274

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21NO9/c1-3-28-20-10-14(15(22(25)26)11-18(20)27-2)21(24)31-12-16(23)13-5-6-17-19(9-13)30-8-4-7-29-17/h5-6,9-11H,3-4,7-8,12H2,1-2H3