3-(4-methylphenoxy)-4-oxidanylidene-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate

Systemtic Name: 3-(4-methylphenoxy)-4-oxidanylidene-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate Openeye Name: 3-(4-methylphenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate CAS Name: 3-(4-methylphenoxy)-4-oxo-8-(1-piperidin-1-iumylmethyl)-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 3-(4-methylphenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate Traditional Name: 4-keto-3-(4-methylphenoxy)-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate Formula: C23H22F3NO4 MolecularWeight: 433.42029

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCC4)[O-])C(F)(F)F

Isomeric SMILES

CC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCC4)[O-])C(F)(F)F

InChI

InChI=1S/C23H22F3NO4/c1-14-5-7-15(8-6-14)30-21-19(29)16-9-10-18(28)17(13-27-11-3-2-4-12-27)20(16)31-22(21)23(24,25)26/h5-10,28H,2-4,11-13H2,1H3