[4-oxidanylidene-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-methylbenzoate

Systemtic Name: [4-oxidanylidene-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-methylbenzoate Openeye Name: [4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-methylbenzoate CAS Name: 4-methylbenzoic acid [4-oxo-8-(1-piperidin-1-iumylmethyl)-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)-1-benzopyran-7-yl] ester IUPAC Name: [4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [4-keto-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] ester Formula: C33H33F3NO5+ MolecularWeight: 580.61403

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OC2=C(C3=C(C=C2)C(=O)C(=C(O3)C(F)(F)F)OC4=CC(=CC(=C4C)C)C)C[NH+]5CCCCC5

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OC2=C(C3=C(C=C2)C(=O)C(=C(O3)C(F)(F)F)OC4=CC(=CC(=C4C)C)C)C[NH+]5CCCCC5

InChI

InChI=1S/C33H32F3NO5/c1-19-8-10-23(11-9-19)32(39)41-26-13-12-24-28(38)30(40-27-17-20(2)16-21(3)22(27)4)31(33(34,35)36)42-29(24)25(26)18-37-14-6-5-7-15-37/h8-13,16-17H,5-7,14-15,18H2,1-4H3/p+1