2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase ID: 59684
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C19H16O5/c1-11-16(23-12(2)19(21)22)9-8-14-15(10-17(20)24-18(11)14)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,21,22)
• InChIKey: UJGVKTUGTHSXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]propanoic acid
• Synonyms: 2-[(8-Methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-propanoic acid

Database IDs

• MDL Number: MFCD02057737
• PubChem SID: 162064447
• PubChem CID: 363670

CALCULATED PROPERTIES

• Acid pKa: 3.2088327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3500639
• LogD (pH = 7.4): 0.17517962
• Log P: 3.619056
• Molar Refractivity: 97.1842 cm^3
• Polarizability: 33.77054 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds