3-(1-benzofuran-2-yl)-7-hydroxy-6-propyl-4H-chromen-4-one

• ChemBase ID: 192593
• Molecular Formular: C20H16O4
• Molecular Mass: 320.33864
• Monoisotopic Mass: 320.10485899
• SMILES: c1(c2oc3c(c2)cccc3)c(=O)c2c(oc1)cc(c(c2)CCC)O
• Canonical SMILES: CCCc1cc2c(cc1O)occ(c2=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H16O4/c1-2-5-12-8-14-18(10-16(12)21)23-11-15(20(14)22)19-9-13-6-3-4-7-17(13)24-19/h3-4,6-11,21H,2,5H2,1H3
• InChIKey: IKHZXOSFFSOWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-7-hydroxy-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-7-hydroxy-6-propylchromen-4-one

Database IDs

• PubChem SID: 164248503
• PubChem CID: 5907850

CALCULATED PROPERTIES

• Acid pKa: 6.688395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4886055
• LogD (pH = 7.4): 3.741747
• Log P: 4.5156865
• Molar Refractivity: 90.6829 cm^3
• Polarizability: 35.704906 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds