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

• ChemBase ID: 59675
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)O)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)O)C
• InChI: InChI=1S/C15H16O5/c1-3-4-10-7-14(16)20-13-8-11(5-6-12(10)13)19-9(2)15(17)18/h5-9H,3-4H2,1-2H3,(H,17,18)
• InChIKey: ROYPNRGGAUKENS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01827122
• PubChem SID: 162064438
• PubChem CID: 2866881

CALCULATED PROPERTIES

• Acid pKa: 3.1747968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.560036
• LogD (pH = 7.4): -0.58880365
• Log P: 2.8609679
• Molar Refractivity: 72.0743 cm^3
• Polarizability: 27.97121 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds