2-(4-fluorobenzoyl)-1-benzofuran-5-carbaldehyde

• ChemBase ID: 96188
• Molecular Formular: C16H9FO3
• Molecular Mass: 268.2392632
• Monoisotopic Mass: 268.05357237
• SMILES: o1c(cc2c1ccc(c2)C=O)C(=O)c1ccc(cc1)F
• Canonical SMILES: O=Cc1ccc2c(c1)cc(o2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H9FO3/c17-13-4-2-11(3-5-13)16(19)15-8-12-7-10(9-18)1-6-14(12)20-15/h1-9H
• InChIKey: QZUPNKHXOIBWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzoyl)-1-benzofuran-5-carbaldehyde
• IUPAC Traditional name: 2-(4-fluorobenzoyl)-1-benzofuran-5-carbaldehyde
• Synonyms: 2-(4-fluorobenzoyl)-1-benzofuran-5-carboxaldehyde

Database IDs

• MDL Number: MFCD01313783
• PubChem SID: 162082837
• PubChem CID: 2781101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3669276
• LogD (pH = 7.4): 3.3669276
• Log P: 3.3669276
• Molar Refractivity: 72.1525 cm^3
• Polarizability: 27.905933 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true