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

• ChemBase ID: 84705
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: o1c(cc2cc(ccc12)C=O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1cc2c(o1)ccc(c2)C=O
• InChI: InChI=1S/C17H12O4/c1-20-14-5-3-12(4-6-14)17(19)16-9-13-8-11(10-18)2-7-15(13)21-16/h2-10H,1H3
• InChIKey: IKRGAQSOLZHDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01566863
• PubChem SID: 162071821
• PubChem CID: 2794864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0665545
• LogD (pH = 7.4): 3.0665545
• Log P: 3.0665545
• Molar Refractivity: 78.3993 cm^3
• Polarizability: 30.773901 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true