3-[2-[(2-butan-2-ylphenyl)amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid

Systemtic Name: 3-[2-[(2-butan-2-ylphenyl)amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid Openeye Name: 4-oxo-3-[2-oxo-2-(2-sec-butylanilino)ethyl]phthalazine-1-carboxylic acid CAS Name: 3-[2-(2-butan-2-ylanilino)-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name: 3-[2-(2-butan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid Traditional Name: 4-keto-3-[2-keto-2-(2-sec-butylanilino)ethyl]phthalazine-1-carboxylic acid Formula: C21H21N3O4 MolecularWeight: 379.40914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=CC=C1NC(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O

Isomeric SMILES

CCC(C)C1=CC=CC=C1NC(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O

InChI

InChI=1S/C21H21N3O4/c1-3-13(2)14-8-6-7-11-17(14)22-18(25)12-24-20(26)16-10-5-4-9-15(16)19(23-24)21(27)28/h4-11,13H,3,12H2,1-2H3,(H,22,25)(H,27,28)