[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxidanylidene-chromen-7-yl] pyrrolidin-1-ium-2-carboxylate; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxidanylidene-chromen-7-yl] pyrrolidin-1-ium-2-carboxylate; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-chromen-7-yl] pyrrolidin-1-ium-2-carboxylate; 2,2,2-trifluoroacetate CAS Name: 2-pyrrolidin-1-iumcarboxylic acid [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-1-benzopyran-7-yl] ester; 2,2,2-trifluoroacetate IUPAC Name: [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate; 2,2,2-trifluoroacetate Traditional Name: pyrrolidin-1-ium-2-carboxylic acid [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-keto-2-methyl-chromen-7-yl] ester; 2,2,2-trifluoroacetate Formula: C26H24F3NO8 MolecularWeight: 535.46587

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C3CCC[NH2+]3)C4=CC5=C(C=C4)OCCCO5.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C3CCC[NH2+]3)C4=CC5=C(C=C4)OCCCO5.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C24H23NO6.C2HF3O2/c1-14-22(15-5-8-19-21(12-15)29-11-3-10-28-19)23(26)17-7-6-16(13-20(17)30-14)31-24(27)18-4-2-9-25-18;3-2(4,5)1(6)7/h5-8,12-13,18,25H,2-4,9-11H2,1H3;(H,6,7)