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

Systemtic Name: 3-(3-methylphenoxy)-4-oxidanylidene-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate Openeye Name: 3-(3-methylphenoxy)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate CAS Name: 3-(3-methylphenoxy)-4-oxo-8-(1-pyrrolidin-1-iumylmethyl)-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 3-(3-methylphenoxy)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate Traditional Name: 4-keto-3-(3-methylphenoxy)-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate Formula: C22H20F3NO4 MolecularWeight: 419.39371

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCC4)[O-])C(F)(F)F

Isomeric SMILES

CC1=CC(=CC=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCC4)[O-])C(F)(F)F

InChI

InChI=1S/C22H20F3NO4/c1-13-5-4-6-14(11-13)29-20-18(28)15-7-8-17(27)16(12-26-9-2-3-10-26)19(15)30-21(20)22(23,24)25/h4-8,11,27H,2-3,9-10,12H2,1H3