(4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 3-[3-oxidanylidene-4-(phenylmethyl)-7-(trifluoromethyl)quinoxalin-2-yl]propanoate

Systemtic Name: (4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 3-[3-oxidanylidene-4-(phenylmethyl)-7-(trifluoromethyl)quinoxalin-2-yl]propanoate Openeye Name: (3-cyano-4-imino-2-oxo-pentyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate CAS Name: 3-[3-oxo-4-(phenylmethyl)-7-(trifluoromethyl)-2-quinoxalinyl]propanoic acid (3-cyano-4-imino-2-oxopentyl) ester IUPAC Name: (3-cyano-4-imino-2-oxopentyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate Traditional Name: 3-[4-benzyl-3-keto-7-(trifluoromethyl)quinoxalin-2-yl]propionic acid (3-cyano-4-imino-2-keto-pentyl) ester Formula: C25H21F3N4O4 MolecularWeight: 498.45385

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Descriptors Computed from Structure

Canonical SMILES:

CC(=N)C(C#N)C(=O)COC(=O)CCC1=NC2=C(C=CC(=C2)C(F)(F)F)N(C1=O)CC3=CC=CC=C3

Isomeric SMILES

CC(=N)C(C#N)C(=O)COC(=O)CCC1=NC2=C(C=CC(=C2)C(F)(F)F)N(C1=O)CC3=CC=CC=C3

InChI

InChI=1S/C25H21F3N4O4/c1-15(30)18(12-29)22(33)14-36-23(34)10-8-19-24(35)32(13-16-5-3-2-4-6-16)21-9-7-17(25(26,27)28)11-20(21)31-19/h2-7,9,11,18,30H,8,10,13-14H2,1H3