[2-[1-(furan-2-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[1-(furan-2-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[1-(2-furylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[1-(2-furfuryl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-ethyl] ester Formula: C26H29N3O6 MolecularWeight: 479.52496

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)COC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)COC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C26H29N3O6/c1-18-14-22(19(2)28(18)16-21-8-7-13-34-21)25(30)17-35-26(31)20-9-10-23(24(15-20)29(32)33)27-11-5-3-4-6-12-27/h7-10,13-15H,3-6,11-12,16-17H2,1-2H3