4-(1-benzofuran-2-yl)-6-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 223478
• Molecular Formular: C20H14O5
• Molecular Mass: 334.32216
• Monoisotopic Mass: 334.08412355
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)OCC(=O)C)oc2c(c1)cccc2
• Canonical SMILES: CC(=O)COc1ccc2c(c1)c(cc(=O)o2)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H14O5/c1-12(21)11-23-14-6-7-18-15(9-14)16(10-20(22)25-18)19-8-13-4-2-3-5-17(13)24-19/h2-10H,11H2,1H3
• InChIKey: ZRZXNOXNJBGCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-yl)-6-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-(1-benzofuran-2-yl)-6-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164279388
• PubChem CID: 7295591

CALCULATED PROPERTIES

• Acid pKa: 18.274782
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9456203
• LogD (pH = 7.4): 2.9456203
• Log P: 2.9456203
• Molar Refractivity: 99.9188 cm^3
• Polarizability: 35.93046 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds