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

• ChemBase ID: 197870
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(ccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc(c1)C
• InChI: InChI=1S/C20H18O5/c1-12-4-3-5-14(8-12)11-24-15-6-7-16-13(2)17(10-19(21)22)20(23)25-18(16)9-15/h3-9H,10-11H2,1-2H3,(H,21,22)
• InChIKey: WALNDHXVVVMSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253780
• PubChem CID: 907618

CALCULATED PROPERTIES

• Acid pKa: 3.4592648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.652054
• LogD (pH = 7.4): 0.29569915
• Log P: 3.682855
• Molar Refractivity: 92.5711 cm^3
• Polarizability: 35.61088 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds