1-(4-fluorophenyl)-3-oxo-1,3-dihydro-2-benzofuran-5-carboxamide

• ChemBase ID: 169182
• Molecular Formular: C15H10FNO3
• Molecular Mass: 271.2432032
• Monoisotopic Mass: 271.06447141
• SMILES: c1c(ccc2c1C(=O)OC2c1ccc(cc1)F)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)C1OC(=O)c2c1ccc(c2)C(=O)N
• InChI: InChI=1S/C15H10FNO3/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20-13/h1-7,13H,(H2,17,18)
• InChIKey: TVZPFXMISWZNCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-oxo-1,3-dihydro-2-benzofuran-5-carboxamide
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-oxo-1H-2-benzofuran-5-carboxamide
• Synonyms: 1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarboxamide

Database IDs

• CAS Number: 372941-46-3
• PubChem SID: 162263314
• PubChem CID: 46781618

CALCULATED PROPERTIES

• Acid pKa: 13.683036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3055325
• LogD (pH = 7.4): 2.3055327
• Log P: 2.3055325
• Molar Refractivity: 70.2155 cm^3
• Polarizability: 26.148066 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; N,N-Dimethylformamide
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - F595290

An intermediate for the preparation of Citalopram.