6-ethoxy-4-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]methyl]chromen-2-one

Systemtic Name: 6-ethoxy-4-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]methyl]chromen-2-one Openeye Name: 6-ethoxy-4-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]methyl]chromen-2-one CAS Name: 6-ethoxy-4-[[4-[[3-(trifluoromethyl)phenyl]methyl]-1-piperazin-1-iumyl]methyl]-1-benzopyran-2-one IUPAC Name: 6-ethoxy-4-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]methyl]chromen-2-one Traditional Name: 6-ethoxy-4-[[4-[3-(trifluoromethyl)benzyl]piperazin-1-ium-1-yl]methyl]coumarin Formula: C24H26F3N2O3+ MolecularWeight: 447.47005

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CCN(CC3)CC4=CC(=CC=C4)C(F)(F)F

Isomeric SMILES

CCOC1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CCN(CC3)CC4=CC(=CC=C4)C(F)(F)F

InChI

InChI=1S/C24H25F3N2O3/c1-2-31-20-6-7-22-21(14-20)18(13-23(30)32-22)16-29-10-8-28(9-11-29)15-17-4-3-5-19(12-17)24(25,26)27/h3-7,12-14H,2,8-11,15-16H2,1H3/p+1