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

• ChemBase ID: 184317
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)O)cc2)Oc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)O
• InChI: InChI=1S/C20H18O7/c1-3-24-13-4-6-14(7-5-13)27-20-12(2)26-17-10-15(25-11-18(21)22)8-9-16(17)19(20)23/h4-10H,3,11H2,1-2H3,(H,21,22)
• InChIKey: MBPKZVOTPYESHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240227
• PubChem CID: 1779133

CALCULATED PROPERTIES

• Acid pKa: 2.9155686
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.40915638
• LogD (pH = 7.4): -0.5357663
• Log P: 2.9480302
• Molar Refractivity: 97.0941 cm^3
• Polarizability: 37.002495 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds