2-[4-[[2-butyl-5-(hydroxymethyl)-4-nitro-imidazol-1-yl]methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[[2-butyl-5-(hydroxymethyl)-4-nitro-imidazol-1-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[2-butyl-5-(hydroxymethyl)-4-nitro-imidazol-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[2-butyl-5-(hydroxymethyl)-4-nitro-1-imidazolyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[2-butyl-5-(hydroxymethyl)-4-nitroimidazol-1-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(2-butyl-5-methylol-4-nitro-imidazol-1-yl)methyl]phenyl]benzoic acid Formula: C22H23N3O5 MolecularWeight: 409.43512

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)CO)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)CO)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O5/c1-2-3-8-20-23-21(25(29)30)19(14-26)24(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(27)28/h4-7,9-12,26H,2-3,8,13-14H2,1H3,(H,27,28)