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

• ChemBase ID: 183566
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C(=O)O)C)cc2)Oc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC(C(=O)O)C
• InChI: InChI=1S/C21H20O7/c1-4-25-14-5-7-15(8-6-14)28-20-12(2)27-18-11-16(26-13(3)21(23)24)9-10-17(18)19(20)22/h5-11,13H,4H2,1-3H3,(H,23,24)
• InChIKey: OEHQEASJPCRGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239476
• PubChem CID: 4421164

CALCULATED PROPERTIES

• Acid pKa: 2.9834826
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0391881
• LogD (pH = 7.4): 0.040274452
• Log P: 3.5167944
• Molar Refractivity: 101.588 cm^3
• Polarizability: 38.834667 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