[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-nitro-4-phenylsulfanyl-benzoate

Systemtic Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-nitro-4-phenylsulfanyl-benzoate Openeye Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 3-nitro-4-phenylsulfanyl-benzoate CAS Name: 3-nitro-4-(phenylthio)benzoic acid [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate Traditional Name: 3-nitro-4-(phenylthio)benzoic acid [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-ethyl] ester Formula: C29H24N2O7S MolecularWeight: 544.57506

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC3=C(C=C2)OCCO3)C)C(=O)COC(=O)C4=CC(=C(C=C4)SC5=CC=CC=C5)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1C2=CC3=C(C=C2)OCCO3)C)C(=O)COC(=O)C4=CC(=C(C=C4)SC5=CC=CC=C5)[N+](=O)[O-]

InChI

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