2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase ID: 59862
• Molecular Formular: C16H17ClO5
• Molecular Mass: 324.75618
• Monoisotopic Mass: 324.07645132
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(C(=O)O)C)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(C(=O)O)C
• InChI: InChI=1S/C16H17ClO5/c1-3-4-5-10-6-15(18)22-13-8-14(12(17)7-11(10)13)21-9(2)16(19)20/h6-9H,3-5H2,1-2H3,(H,19,20)
• InChIKey: IXAQVAQOTRZLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(4-butyl-6-chloro-2-oxochromen-7-yl)oxy]propanoic acid
• Synonyms: 2-[(4-Butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]-propanoic acid

Database IDs

• MDL Number: MFCD03712665
• PubChem SID: 162064625
• PubChem CID: 2771983

CALCULATED PROPERTIES

• Acid pKa: 3.0602028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5021734
• LogD (pH = 7.4): 0.442587
• Log P: 3.9095812
• Molar Refractivity: 81.4801 cm^3
• Polarizability: 31.73873 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