6-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-2H-chromen-2-one

• ChemBase ID: 189247
• Molecular Formular: C19H15NO6
• Molecular Mass: 353.3255
• Monoisotopic Mass: 353.08993721
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C19H15NO6/c1-23-14-7-5-12-16(17(14)24-2)19(22)26-18(12)20-11-4-6-13-10(9-11)3-8-15(21)25-13/h3-9,18,20H,1-2H3
• InChIKey: JIZKBICHNBIKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-2H-chromen-2-one
• IUPAC Traditional name: 6-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]chromen-2-one

Database IDs

• PubChem SID: 164245157
• PubChem CID: 3366503

CALCULATED PROPERTIES

• Acid pKa: 12.097559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6230984
• LogD (pH = 7.4): 2.62309
• Log P: 2.6230984
• Molar Refractivity: 94.0753 cm^3
• Polarizability: 35.204163 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds