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

Systemtic Name: tert-butyl 5-[[2-butyl-4-(hydroxymethyl)-5-nitro-imidazol-1-yl]methyl]-2-phenyl-benzoate Openeye Name: tert-butyl 5-[[2-butyl-4-(hydroxymethyl)-5-nitro-imidazol-1-yl]methyl]-2-phenyl-benzoate CAS Name: 5-[[2-butyl-4-(hydroxymethyl)-5-nitro-1-imidazolyl]methyl]-2-phenylbenzoic acid tert-butyl ester IUPAC Name: tert-butyl 5-[[2-butyl-4-(hydroxymethyl)-5-nitroimidazol-1-yl]methyl]-2-phenylbenzoate Traditional Name: 5-[(2-butyl-4-methylol-5-nitro-imidazol-1-yl)methyl]-2-phenyl-benzoic acid tert-butyl ester Formula: C26H31N3O5 MolecularWeight: 465.54144

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H31N3O5/c1-5-6-12-23-27-22(17-30)24(29(32)33)28(23)16-18-13-14-20(19-10-8-7-9-11-19)21(15-18)25(31)34-26(2,3)4/h7-11,13-15,30H,5-6,12,16-17H2,1-4H3