5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]azaniumyl]methyl]furan-2-carboxylate

Systemtic Name: 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]azaniumyl]methyl]furan-2-carboxylate Openeye Name: 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]ammonio]methyl]furan-2-carboxylate CAS Name: 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]ammonio]methyl]-2-furancarboxylate IUPAC Name: 5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]azaniumyl]methyl]furan-2-carboxylate Traditional Name: 5-[[(3-fluorobenzyl)-veratryl-ammonio]methyl]-2-furoate Formula: C22H22FNO5 MolecularWeight: 399.412183

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+](CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+](CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)[O-])OC

InChI

InChI=1S/C22H22FNO5/c1-27-19-8-6-16(11-21(19)28-2)13-24(12-15-4-3-5-17(23)10-15)14-18-7-9-20(29-18)22(25)26/h3-11H,12-14H2,1-2H3,(H,25,26)