4-[[[3-(2-methylpropyl)-4-oxidanylidene-phthalazin-1-yl]carbonylamino]methyl]benzoic acid

Systemtic Name: 4-[[[3-(2-methylpropyl)-4-oxidanylidene-phthalazin-1-yl]carbonylamino]methyl]benzoic acid Openeye Name: 4-[[(3-isobutyl-4-oxo-phthalazine-1-carbonyl)amino]methyl]benzoic acid CAS Name: 4-[[[[3-(2-methylpropyl)-4-oxo-1-phthalazinyl]-oxomethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]benzoic acid Traditional Name: 4-[[(3-isobutyl-4-keto-phthalazine-1-carbonyl)amino]methyl]benzoic acid Formula: C21H21N3O4 MolecularWeight: 379.40914

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(C)CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H21N3O4/c1-13(2)12-24-20(26)17-6-4-3-5-16(17)18(23-24)19(25)22-11-14-7-9-15(10-8-14)21(27)28/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,27,28)