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

Systemtic Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-nitro-4-phenylsulfanyl-benzoate Openeye Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 3-nitro-4-phenylsulfanyl-benzoate CAS Name: 3-nitro-4-(phenylthio)benzoic acid [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate Traditional Name: 3-nitro-4-(phenylthio)benzoic acid [2-(2,5-dimethyl-1-piperonyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C29H24N2O7S MolecularWeight: 544.57506

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)COC(=O)C4=CC(=C(C=C4)SC5=CC=CC=C5)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)COC(=O)C4=CC(=C(C=C4)SC5=CC=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C29H24N2O7S/c1-18-12-23(19(2)30(18)15-20-8-10-26-27(13-20)38-17-37-26)25(32)16-36-29(33)21-9-11-28(24(14-21)31(34)35)39-22-6-4-3-5-7-22/h3-14H,15-17H2,1-2H3