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

• ChemBase ID: 198050
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C(=O)O)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(C(=O)O)C
• InChI: InChI=1S/C21H20O7/c1-11-19(13-5-8-16(25-3)18(9-13)26-4)20(22)15-7-6-14(10-17(15)28-11)27-12(2)21(23)24/h5-10,12H,1-4H3,(H,23,24)
• InChIKey: NKWCMWFBICKMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253960
• PubChem CID: 3471276

CALCULATED PROPERTIES

• Acid pKa: 3.0680454
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.713196
• LogD (pH = 7.4): -0.35256037
• Log P: 3.1133747
• Molar Refractivity: 101.5274 cm^3
• Polarizability: 38.903122 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds