2-[4-[(2-ethoxycarbonyl-3-nitro-phenyl)carbonylamino]imidazol-1-yl]octanoic acid

Systemtic Name: 2-[4-[(2-ethoxycarbonyl-3-nitro-phenyl)carbonylamino]imidazol-1-yl]octanoic acid Openeye Name: 2-[4-[(2-ethoxycarbonyl-3-nitro-benzoyl)amino]imidazol-1-yl]octanoic acid CAS Name: 2-[4-[[(2-ethoxycarbonyl-3-nitrophenyl)-oxomethyl]amino]-1-imidazolyl]octanoic acid IUPAC Name: 2-[4-[(2-ethoxycarbonyl-3-nitrobenzoyl)amino]imidazol-1-yl]octanoic acid Traditional Name: 2-[4-[(2-carbethoxy-3-nitro-benzoyl)amino]imidazol-1-yl]caprylic acid Formula: C21H26N4O7 MolecularWeight: 446.45374

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C(=O)O)N1C=C(N=C1)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)OCC

Isomeric SMILES

CCCCCCC(C(=O)O)N1C=C(N=C1)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)OCC

InChI

InChI=1S/C21H26N4O7/c1-3-5-6-7-10-16(20(27)28)24-12-17(22-13-24)23-19(26)14-9-8-11-15(25(30)31)18(14)21(29)32-4-2/h8-9,11-13,16H,3-7,10H2,1-2H3,(H,23,26)(H,27,28)