4-[[[3-bromanyl-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate

Systemtic Name: 4-[[[3-bromanyl-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate Openeye Name: 4-[[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylammonio]methyl]benzoate CAS Name: 4-[[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylammonio]methyl]benzoate IUPAC Name: 4-[[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate Traditional Name: 4-[[[3-bromo-5-ethoxy-4-(4-fluorobenzyl)oxy-benzyl]ammonio]methyl]benzoate Formula: C24H23BrFNO4 MolecularWeight: 488.346123

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])Br)OCC3=CC=C(C=C3)F

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])Br)OCC3=CC=C(C=C3)F

InChI

InChI=1S/C24H23BrFNO4/c1-2-30-22-12-18(14-27-13-16-3-7-19(8-4-16)24(28)29)11-21(25)23(22)31-15-17-5-9-20(26)10-6-17/h3-12,27H,2,13-15H2,1H3,(H,28,29)