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

• ChemBase ID: 84711
• Molecular Formular: C21H20O3
• Molecular Mass: 320.3817
• Monoisotopic Mass: 320.1412445
• SMILES: o1c(cc2c1ccc(c2)C=O)C(=O)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)c1cc2c(o1)ccc(c2)C=O
• InChI: InChI=1S/C21H20O3/c1-2-3-4-5-15-6-9-17(10-7-15)21(23)20-13-18-12-16(14-22)8-11-19(18)24-20/h6-14H,2-5H2,1H3
• InChIKey: GJTUOBWRJOLPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01313789
• PubChem SID: 162071827
• PubChem CID: 2794869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5159216
• LogD (pH = 7.4): 5.5159216
• Log P: 5.5159216
• Molar Refractivity: 95.3813 cm^3
• Polarizability: 37.42012 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false