[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C23H27N3O5 MolecularWeight: 425.47758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C23H27N3O5/c1-4-10-25-16(2)13-19(17(25)3)22(27)15-31-23(28)18-8-9-20(21(14-18)26(29)30)24-11-6-5-7-12-24/h4,8-9,13-14H,1,5-7,10-12,15H2,2-3H3