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

• ChemBase ID: 59874
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)O)C)cc2)c1ccccc1
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C18H14O5/c1-11(18(20)21)22-13-7-8-14-15(12-5-3-2-4-6-12)10-17(19)23-16(14)9-13/h2-11H,1H3,(H,20,21)
• InChIKey: RJPJBRVAOGKWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00708043
• PubChem SID: 162064637
• PubChem CID: 363669

CALCULATED PROPERTIES

• Acid pKa: 3.0703795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7076089
• LogD (pH = 7.4): -0.35998234
• Log P: 3.1056345
• Molar Refractivity: 92.143 cm^3
• Polarizability: 32.007 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