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

• ChemBase ID: 194798
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(OC)cccc1)CC(=O)O
• Canonical SMILES: COc1ccccc1COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C20H18O6/c1-12-15-8-7-14(25-11-13-5-3-4-6-17(13)24-2)9-18(15)26-20(23)16(12)10-19(21)22/h3-9H,10-11H2,1-2H3,(H,21,22)
• InChIKey: UIWPVGCTXJFFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250708
• PubChem CID: 1798270

CALCULATED PROPERTIES

• Acid pKa: 3.4592254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98092365
• LogD (pH = 7.4): -0.37540448
• Log P: 3.0117621
• Molar Refractivity: 93.9931 cm^3
• Polarizability: 36.382713 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds