(2Z)-3-[(2-{[(E)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 169317
• Molecular Formular: C19H23F3N2O5
• Molecular Mass: 416.3915296
• Monoisotopic Mass: 416.15590651
• SMILES: c1cc(ccc1/C(=N/OCCNC(=O)/C=C\C(=O)O)/CCCCOC)C(F)(F)F
• Canonical SMILES: COCCCC/C(=N\OCCNC(=O)/C=C\C(=O)O)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O5/c1-28-12-3-2-4-16(14-5-7-15(8-6-14)19(20,21)22)24-29-13-11-23-17(25)9-10-18(26)27/h5-10H,2-4,11-13H2,1H3,(H,23,25)(H,26,27)/b10-9-,24-16+
• InChIKey: IRLGOHSHDYCIAB-ZMVBZRCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(2-{[(E)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(2-{[(E)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethyl)carbamoyl]prop-2-enoic acid
• Synonyms: 5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone-(E)-O-(2-aminoethyl]oxime Maleic Acid Monoamide; Fluvoxamine Maleate Impurity; Fluvoxamine Maleic Acid Monoamide(Fluvoxamine Maleate Impurity)

Database IDs

• PubChem SID: 162263449
• PubChem CID: 46781633

CALCULATED PROPERTIES

• Acid pKa: 3.265616
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.51432735
• LogD (pH = 7.4): -0.6497073
• Log P: 2.4535186
• Molar Refractivity: 100.6042 cm^3
• Polarizability: 37.253304 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: N/AWhite Solid
• Melting Point: 67-69°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - F603510

An impurity of Fluvoxamine maleate tablets.