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

Systemtic Name: 3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate Openeye Name: 3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate CAS Name: 3-(4-methoxyphenyl)-8-[(4-methyl-1-piperazin-1-iumyl)methyl]-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate Traditional Name: 4-keto-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-2-(trifluoromethyl)chromen-7-olate Formula: C23H23F3N2O4 MolecularWeight: 448.43493

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC[NH+](CC1)CC2=C(C=CC3=C2OC(=C(C3=O)C4=CC=C(C=C4)OC)C(F)(F)F)[O-]

Isomeric SMILES

CN1CC[NH+](CC1)CC2=C(C=CC3=C2OC(=C(C3=O)C4=CC=C(C=C4)OC)C(F)(F)F)[O-]

InChI

InChI=1S/C23H23F3N2O4/c1-27-9-11-28(12-10-27)13-17-18(29)8-7-16-20(30)19(14-3-5-15(31-2)6-4-14)22(23(24,25)26)32-21(16)17/h3-8,29H,9-13H2,1-2H3