6,7-dimethoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 187634
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C19H18O6/c1-22-12-6-4-11(5-7-12)14(20)10-16-13-8-9-15(23-2)18(24-3)17(13)19(21)25-16/h4-9,16H,10H2,1-3H3
• InChIKey: OQOLRPZBTPOERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164243544
• PubChem CID: 2864110

CALCULATED PROPERTIES

• Acid pKa: 13.980072
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5839384
• LogD (pH = 7.4): 2.5839384
• Log P: 2.5839384
• Molar Refractivity: 90.2988 cm^3
• Polarizability: 34.931557 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds