[2-[(4-chloranyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3-pentyl-phthalazine-1-carboxylate

Systemtic Name: [2-[(4-chloranyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3-pentyl-phthalazine-1-carboxylate Openeye Name: [2-(4-chloro-3-nitro-anilino)-2-oxo-ethyl] 4-oxo-3-pentyl-phthalazine-1-carboxylate CAS Name: 4-oxo-3-pentyl-1-phthalazinecarboxylic acid [2-(4-chloro-3-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate Traditional Name: 3-amyl-4-keto-phthalazine-1-carboxylic acid [2-(4-chloro-3-nitro-anilino)-2-keto-ethyl] ester Formula: C22H21ClN4O6 MolecularWeight: 472.87834

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NC3=CC(=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NC3=CC(=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C22H21ClN4O6/c1-2-3-6-11-26-21(29)16-8-5-4-7-15(16)20(25-26)22(30)33-13-19(28)24-14-9-10-17(23)18(12-14)27(31)32/h4-5,7-10,12H,2-3,6,11,13H2,1H3,(H,24,28)