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

Systemtic Name: [2-[(4-chloranyl-2-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(3-methylbutyl)-4-oxidanylidene-phthalazine-1-carboxylate Openeye Name: [2-(4-chloro-2-fluoro-anilino)-2-oxo-ethyl] 3-isopentyl-4-oxo-phthalazine-1-carboxylate CAS Name: 3-(3-methylbutyl)-4-oxo-1-phthalazinecarboxylic acid [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(3-methylbutyl)-4-oxophthalazine-1-carboxylate Traditional Name: 3-isoamyl-4-keto-phthalazine-1-carboxylic acid [2-(4-chloro-2-fluoro-anilino)-2-keto-ethyl] ester Formula: C22H21ClFN3O4 MolecularWeight: 445.871243

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NC3=C(C=C(C=C3)Cl)F

Isomeric SMILES

CC(C)CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NC3=C(C=C(C=C3)Cl)F

InChI

InChI=1S/C22H21ClFN3O4/c1-13(2)9-10-27-21(29)16-6-4-3-5-15(16)20(26-27)22(30)31-12-19(28)25-18-8-7-14(23)11-17(18)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,28)