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

Systemtic Name: 5-[[2-butyl-4-(hydroxymethyl)-5-nitro-imidazol-1-yl]methyl]-2-phenyl-benzoic acid Openeye Name: 5-[[2-butyl-4-(hydroxymethyl)-5-nitro-imidazol-1-yl]methyl]-2-phenyl-benzoic acid CAS Name: 5-[[2-butyl-4-(hydroxymethyl)-5-nitro-1-imidazolyl]methyl]-2-phenylbenzoic acid IUPAC Name: 5-[[2-butyl-4-(hydroxymethyl)-5-nitroimidazol-1-yl]methyl]-2-phenylbenzoic acid Traditional Name: 5-[(2-butyl-4-methylol-5-nitro-imidazol-1-yl)methyl]-2-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=C3)C(=O)O)[N+](=O)[O-])CO

Isomeric SMILES

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

InChI

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