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

• ChemBase ID: 224081
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c1(c2c3c(oc(=O)c2)cc(c(c3)OCC(=O)C)C)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(OCC(=O)C)c(c2)C
• InChI: InChI=1S/C22H18O6/c1-12-7-19-15(9-18(12)26-11-13(2)23)16(10-21(24)27-19)20-8-14-5-4-6-17(25-3)22(14)28-20/h4-10H,11H2,1-3H3
• InChIKey: CPLVOJWYAFYLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279991
• PubChem CID: 7295594

CALCULATED PROPERTIES

• Acid pKa: 18.274534
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3013704
• LogD (pH = 7.4): 3.3013704
• Log P: 3.3013704
• Molar Refractivity: 111.4232 cm^3
• Polarizability: 40.222126 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