(2-ethanoylphenyl) 4-(hexanoylamino)-3-nitro-benzoate

Systemtic Name: (2-ethanoylphenyl) 4-(hexanoylamino)-3-nitro-benzoate Openeye Name: (2-acetylphenyl) 4-(hexanoylamino)-3-nitro-benzoate CAS Name: 3-nitro-4-(1-oxohexylamino)benzoic acid (2-acetylphenyl) ester IUPAC Name: (2-acetylphenyl) 4-(hexanoylamino)-3-nitrobenzoate Traditional Name: 4-(caproylamino)-3-nitro-benzoic acid (2-acetylphenyl) ester Formula: C21H22N2O6 MolecularWeight: 398.40918

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)NC1=C(C=C(C=C1)C(=O)OC2=CC=CC=C2C(=O)C)[N+](=O)[O-]

Isomeric SMILES

CCCCCC(=O)NC1=C(C=C(C=C1)C(=O)OC2=CC=CC=C2C(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O6/c1-3-4-5-10-20(25)22-17-12-11-15(13-18(17)23(27)28)21(26)29-19-9-7-6-8-16(19)14(2)24/h6-9,11-13H,3-5,10H2,1-2H3,(H,22,25)