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

Systemtic Name: 5-[[(4-ethoxyphenyl)methyl-[(3-fluorophenyl)methyl]azaniumyl]methyl]furan-2-carboxylate Openeye Name: 5-[[(4-ethoxyphenyl)methyl-[(3-fluorophenyl)methyl]ammonio]methyl]furan-2-carboxylate CAS Name: 5-[[(4-ethoxyphenyl)methyl-[(3-fluorophenyl)methyl]ammonio]methyl]-2-furancarboxylate IUPAC Name: 5-[[(4-ethoxyphenyl)methyl-[(3-fluorophenyl)methyl]azaniumyl]methyl]furan-2-carboxylate Traditional Name: 5-[[(4-ethoxybenzyl)-(3-fluorobenzyl)ammonio]methyl]-2-furoate Formula: C22H22FNO4 MolecularWeight: 383.412783

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C[NH+](CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)[O-]

Isomeric SMILES

CCOC1=CC=C(C=C1)C[NH+](CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)[O-]

InChI

InChI=1S/C22H22FNO4/c1-2-27-19-8-6-16(7-9-19)13-24(14-17-4-3-5-18(23)12-17)15-20-10-11-21(28-20)22(25)26/h3-12H,2,13-15H2,1H3,(H,25,26)