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

• ChemBase ID: 180616
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C(=O)O)C)cc2)Oc1ccccc1
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)C
• InChI: InChI=1S/C19H16O6/c1-11-18(25-13-6-4-3-5-7-13)17(20)15-9-8-14(10-16(15)24-11)23-12(2)19(21)22/h3-10,12H,1-2H3,(H,21,22)
• InChIKey: FYIKHLLVPYVBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxy]propanoic acid

Database IDs

• PubChem SID: 164236526
• PubChem CID: 2998635

CALCULATED PROPERTIES

• Acid pKa: 2.9834826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.84005135
• LogD (pH = 7.4): -0.15886225
• Log P: 3.3176577
• Molar Refractivity: 90.3762 cm^3
• Polarizability: 34.46183 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds