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

• ChemBase ID: 197649
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(C)cccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1C
• InChI: InChI=1S/C21H20O5/c1-13-5-3-4-6-15(13)12-25-16-7-8-17-14(2)18(9-10-20(22)23)21(24)26-19(17)11-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: RYQWEVVGWBKNLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253559
• PubChem CID: 1751628

CALCULATED PROPERTIES

• Acid pKa: 3.651048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2813349
• LogD (pH = 7.4): 0.80288655
• Log P: 4.1274233
• Molar Refractivity: 97.1721 cm^3
• Polarizability: 37.449883 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds