4-(7-methoxy-1-benzofuran-2-yl)-6-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 223235
• Molecular Formular: C21H16O6
• Molecular Mass: 364.34814
• Monoisotopic Mass: 364.09468823
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)OCC(=O)C)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(OCC(=O)C)cc2
• InChI: InChI=1S/C21H16O6/c1-12(22)11-25-14-6-7-17-15(9-14)16(10-20(23)26-17)19-8-13-4-3-5-18(24-2)21(13)27-19/h3-10H,11H2,1-2H3
• InChIKey: HHBYOCHHRWGTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-1-benzofuran-2-yl)-6-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-(7-methoxy-1-benzofuran-2-yl)-6-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164279145
• PubChem CID: 7295592

CALCULATED PROPERTIES

• Acid pKa: 18.274782
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.787949
• LogD (pH = 7.4): 2.787949
• Log P: 2.787949
• Molar Refractivity: 106.382 cm^3
• Polarizability: 38.45795 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds