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

• ChemBase ID: 197658
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)O)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)O)C
• InChI: InChI=1S/C16H18O5/c1-3-4-5-11-8-15(17)21-14-9-12(6-7-13(11)14)20-10(2)16(18)19/h6-10H,3-5H2,1-2H3,(H,18,19)
• InChIKey: PFSYWBCTACXLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253568
• PubChem CID: 2900169

CALCULATED PROPERTIES

• Acid pKa: 3.1747928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0046008
• LogD (pH = 7.4): -0.14423567
• Log P: 3.3055365
• Molar Refractivity: 76.6753 cm^3
• Polarizability: 29.80436 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds