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

Systemtic Name: tert-butyl 2-[4-[[2-butyl-5-(hydroxymethyl)-4-nitro-imidazol-1-yl]methyl]phenyl]benzoate Openeye Name: tert-butyl 2-[4-[[2-butyl-5-(hydroxymethyl)-4-nitro-imidazol-1-yl]methyl]phenyl]benzoate CAS Name: 2-[4-[[2-butyl-5-(hydroxymethyl)-4-nitro-1-imidazolyl]methyl]phenyl]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 2-[4-[[2-butyl-5-(hydroxymethyl)-4-nitroimidazol-1-yl]methyl]phenyl]benzoate Traditional Name: 2-[4-[(2-butyl-5-methylol-4-nitro-imidazol-1-yl)methyl]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=C3C(=O)OC(C)(C)C)CO)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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