2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propanoic acid

• ChemBase ID: 184503
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(C(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)C(Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C18H14O6/c1-10(18(21)22)23-12-7-13(19)17-14(20)9-15(24-16(17)8-12)11-5-3-2-4-6-11/h2-10,19H,1H3,(H,21,22)
• InChIKey: YOQVHERGOVICCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]propanoic acid

Database IDs

• PubChem SID: 164240413
• PubChem CID: 5715232

CALCULATED PROPERTIES

• Acid pKa: 2.7829196
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.54682606
• LogD (pH = 7.4): -0.32134458
• Log P: 3.202896
• Molar Refractivity: 85.9938 cm^3
• Polarizability: 32.627388 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds