[4-imidazol-1-yl-3-(4-iodophenyl)carbonyloxy-butyl] 4-nitrobenzoate

Systemtic Name: [4-imidazol-1-yl-3-(4-iodophenyl)carbonyloxy-butyl] 4-nitrobenzoate Openeye Name: [4-imidazol-1-yl-3-(4-iodobenzoyl)oxy-butyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [4-(1-imidazolyl)-3-[(4-iodophenyl)-oxomethoxy]butyl] ester IUPAC Name: [4-imidazol-1-yl-3-(4-iodobenzoyl)oxybutyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [4-imidazol-1-yl-3-(4-iodobenzoyl)oxy-butyl] ester Formula: C21H18IN3O6 MolecularWeight: 535.28859

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)OCCC(CN2C=CN=C2)OC(=O)C3=CC=C(C=C3)I)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1C(=O)OCCC(CN2C=CN=C2)OC(=O)C3=CC=C(C=C3)I)[N+](=O)[O-]

InChI

InChI=1S/C21H18IN3O6/c22-17-5-1-16(2-6-17)21(27)31-19(13-24-11-10-23-14-24)9-12-30-20(26)15-3-7-18(8-4-15)25(28)29/h1-8,10-11,14,19H,9,12-13H2