3-[3-cyano-4-oxidanyl-2-oxidanylidene-4-[(phenylmethyl)amino]but-3-enyl]-4-oxidanylidene-phthalazine-1-carboxylic acid

Systemtic Name: 3-[3-cyano-4-oxidanyl-2-oxidanylidene-4-[(phenylmethyl)amino]but-3-enyl]-4-oxidanylidene-phthalazine-1-carboxylic acid Openeye Name: 3-[4-(benzylamino)-3-cyano-4-hydroxy-2-oxo-but-3-enyl]-4-oxo-phthalazine-1-carboxylic acid CAS Name: 3-[3-cyano-4-hydroxy-2-oxo-4-[(phenylmethyl)amino]but-3-enyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name: 3-[4-(benzylamino)-3-cyano-4-hydroxy-2-oxobut-3-enyl]-4-oxophthalazine-1-carboxylic acid Traditional Name: 3-[4-(benzylamino)-3-cyano-4-hydroxy-2-keto-but-3-enyl]-4-keto-phthalazine-1-carboxylic acid Formula: C21H16N4O5 MolecularWeight: 404.37554

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC(=C(C#N)C(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O)O

Isomeric SMILES

C1=CC=C(C=C1)CNC(=C(C#N)C(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O)O

InChI

InChI=1S/C21H16N4O5/c22-10-16(19(27)23-11-13-6-2-1-3-7-13)17(26)12-25-20(28)15-9-5-4-8-14(15)18(24-25)21(29)30/h1-9,23,27H,11-12H2,(H,29,30)