2-{7-[(3,5-dimethylphenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase ID: 196259
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(cc(c1)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H20O5/c1-12-6-13(2)8-15(7-12)11-25-16-4-5-17-14(3)18(10-20(22)23)21(24)26-19(17)9-16/h4-9H,10-11H2,1-3H3,(H,22,23)
• InChIKey: JIFWKYFOJRYKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-[(3,5-dimethylphenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC Traditional name: {7-[(3,5-dimethylphenyl)methoxy]-4-methyl-2-oxochromen-3-yl}acetic acid

Database IDs

• PubChem SID: 164252169
• PubChem CID: 1800434

CALCULATED PROPERTIES

• Acid pKa: 3.4592645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1654754
• LogD (pH = 7.4): 0.80912054
• Log P: 4.196276
• Molar Refractivity: 97.6123 cm^3
• Polarizability: 37.373135 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