4-[[2-butyl-3-[2-(1H-imidazol-5-ylmethylamino)-3-oxidanyl-3-oxidanylidene-propyl]phenyl]methyl]benzoic acid

Systemtic Name: 4-[[2-butyl-3-[2-(1H-imidazol-5-ylmethylamino)-3-oxidanyl-3-oxidanylidene-propyl]phenyl]methyl]benzoic acid Openeye Name: 4-[[2-butyl-3-[3-hydroxy-2-(1H-imidazol-5-ylmethylamino)-3-oxo-propyl]phenyl]methyl]benzoic acid CAS Name: 4-[[2-butyl-3-[3-hydroxy-2-(1H-imidazol-5-ylmethylamino)-3-oxopropyl]phenyl]methyl]benzoic acid IUPAC Name: 4-[[2-butyl-3-[3-hydroxy-2-(1H-imidazol-5-ylmethylamino)-3-oxopropyl]phenyl]methyl]benzoic acid Traditional Name: 4-[2-butyl-3-[3-hydroxy-2-(1H-imidazol-5-ylmethylamino)-3-keto-propyl]benzyl]benzoic acid Formula: C25H29N3O4 MolecularWeight: 435.51546

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C=CC=C1CC(C(=O)O)NCC2=CN=CN2)CC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCCCC1=C(C=CC=C1CC(C(=O)O)NCC2=CN=CN2)CC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C25H29N3O4/c1-2-3-7-22-19(12-17-8-10-18(11-9-17)24(29)30)5-4-6-20(22)13-23(25(31)32)27-15-21-14-26-16-28-21/h4-6,8-11,14,16,23,27H,2-3,7,12-13,15H2,1H3,(H,26,28)(H,29,30)(H,31,32)