2-{[8-methyl-2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 209425
• Molecular Formular: C21H14O7
• Molecular Mass: 378.33166
• Monoisotopic Mass: 378.07395279
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCC(=O)O)cc2)C
• Canonical SMILES: OC(=O)COc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H14O7/c1-11-16(26-10-18(22)23)7-6-13-14(9-19(24)28-20(11)13)15-8-12-4-2-3-5-17(12)27-21(15)25/h2-9H,10H2,1H3,(H,22,23)
• InChIKey: JSMIVSVNRISIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[8-methyl-2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[8-methyl-2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164265335
• PubChem CID: 1786573

CALCULATED PROPERTIES

• Acid pKa: 3.2212296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4852074
• LogD (pH = 7.4): -0.6990982
• Log P: 2.7425346
• Molar Refractivity: 98.3211 cm^3
• Polarizability: 37.356274 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds