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

• ChemBase ID: 59559
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)O)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)O)C
• InChI: InChI=1S/C17H20O5/c1-4-5-6-12-9-15(18)22-14-8-10(2)7-13(16(12)14)21-11(3)17(19)20/h7-9,11H,4-6H2,1-3H3,(H,19,20)
• InChIKey: CQMKXRSRPTYYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(4-butyl-7-methyl-2-oxochromen-5-yl)oxy]propanoic acid
• Synonyms: 2-[(4-Butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]-propanoic acid

Database IDs

• MDL Number: MFCD03848274
• PubChem SID: 162064322
• PubChem CID: 663048

CALCULATED PROPERTIES

• Acid pKa: 3.4785528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8066739
• LogD (pH = 7.4): 0.43727762
• Log P: 3.8189578
• Molar Refractivity: 81.7165 cm^3
• Polarizability: 31.56601 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false