[2-[(4-butylphenyl)amino]-2-oxidanylidene-ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

Systemtic Name: [2-[(4-butylphenyl)amino]-2-oxidanylidene-ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate Openeye Name: [2-(4-butylanilino)-2-oxo-ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate CAS Name: 6-nitro-2,3-dihydro-1,4-benzodioxin-7-carboxylic acid [2-(4-butylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-butylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate Traditional Name: 6-nitro-2,3-dihydro-1,4-benzodioxin-7-carboxylic acid [2-(4-butylanilino)-2-keto-ethyl] ester Formula: C21H22N2O7 MolecularWeight: 414.40858

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC(=O)COC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC(=O)COC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3

InChI

InChI=1S/C21H22N2O7/c1-2-3-4-14-5-7-15(8-6-14)22-20(24)13-30-21(25)16-11-18-19(29-10-9-28-18)12-17(16)23(26)27/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,22,24)