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

• ChemBase ID: 210440
• Molecular Formular: C21H14O8
• Molecular Mass: 394.33106
• Monoisotopic Mass: 394.06886741
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCC(=O)O)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OCC(=O)O
• InChI: InChI=1S/C21H14O8/c1-26-16-4-2-3-11-7-15(21(25)29-20(11)16)14-9-19(24)28-17-8-12(5-6-13(14)17)27-10-18(22)23/h2-9H,10H2,1H3,(H,22,23)
• InChIKey: JWBDUBVKFCDBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266350
• PubChem CID: 1792183

CALCULATED PROPERTIES

• Acid pKa: 3.0733218
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3238683
• LogD (pH = 7.4): -1.3937715
• Log P: 2.071442
• Molar Refractivity: 99.7431 cm^3
• Polarizability: 38.14586 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds