3-(4-chlorophenyl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate

Systemtic Name: 3-(4-chlorophenyl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate Openeye Name: 3-(4-chlorophenyl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate CAS Name: 3-(4-chlorophenyl)-8-[(2-methyl-1-piperidin-1-iumyl)methyl]-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 3-(4-chlorophenyl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate Traditional Name: 3-(4-chlorophenyl)-4-keto-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-7-olate Formula: C23H21ClF3NO3 MolecularWeight: 451.86595

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC[NH+]1CC2=C(C=CC3=C2OC(=C(C3=O)C4=CC=C(C=C4)Cl)C(F)(F)F)[O-]

Isomeric SMILES

CC1CCCC[NH+]1CC2=C(C=CC3=C2OC(=C(C3=O)C4=CC=C(C=C4)Cl)C(F)(F)F)[O-]

InChI

InChI=1S/C23H21ClF3NO3/c1-13-4-2-3-11-28(13)12-17-18(29)10-9-16-20(30)19(14-5-7-15(24)8-6-14)22(23(25,26)27)31-21(16)17/h5-10,13,29H,2-4,11-12H2,1H3