4-[3-[1-(cyanomethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]phenyl]benzoic acid

Systemtic Name: 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]phenyl]benzoic acid Openeye Name: 4-[3-[1-(cyanomethylcarbamoyl)-3-methyl-butyl]phenyl]benzoic acid CAS Name: 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid IUPAC Name: 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid Traditional Name: 4-[3-[1-(cyanomethylcarbamoyl)-3-methyl-butyl]phenyl]benzoic acid Formula: C21H22N2O3 MolecularWeight: 350.41098

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C1=CC=CC(=C1)C2=CC=C(C=C2)C(=O)O)C(=O)NCC#N

Isomeric SMILES

CC(C)CC(C1=CC=CC(=C1)C2=CC=C(C=C2)C(=O)O)C(=O)NCC#N

InChI

InChI=1S/C21H22N2O3/c1-14(2)12-19(20(24)23-11-10-22)18-5-3-4-17(13-18)15-6-8-16(9-7-15)21(25)26/h3-9,13-14,19H,11-12H2,1-2H3,(H,23,24)(H,25,26)