2-benzoyl-1-benzofuran-5-carbaldehyde

• ChemBase ID: 84706
• Molecular Formular: C16H10O3
• Molecular Mass: 250.2488
• Monoisotopic Mass: 250.06299418
• SMILES: o1c(cc2c1ccc(c2)C=O)C(=O)c1ccccc1
• Canonical SMILES: O=Cc1ccc2c(c1)cc(o2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H10O3/c17-10-11-6-7-14-13(8-11)9-15(19-14)16(18)12-4-2-1-3-5-12/h1-10H
• InChIKey: CLAPHTYIBWGUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-1-benzofuran-5-carbaldehyde
• IUPAC Traditional name: 2-benzoyl-1-benzofuran-5-carbaldehyde
• Synonyms: 2-benzoyl-1-benzofuran-5-carboxaldehyde

Database IDs

• MDL Number: MFCD01313785
• PubChem SID: 162071822
• PubChem CID: 2794865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2242258
• LogD (pH = 7.4): 3.2242258
• Log P: 3.2242258
• Molar Refractivity: 71.9361 cm^3
• Polarizability: 28.271845 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true