2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 200060
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)CCCC)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2CCCC
• InChI: InChI=1S/C21H27NO6/c1-3-5-7-14-11-20(24)28-18-12-15(9-10-16(14)18)27-13-19(23)22-17(21(25)26)8-6-4-2/h9-12,17H,3-8,13H2,1-2H3,(H,22,23)(H,25,26)
• InChIKey: ZQBBPBMHIAYIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255970
• PubChem CID: 3469282

CALCULATED PROPERTIES

• Acid pKa: 3.4211738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5446
• LogD (pH = 7.4): 0.21444644
• Log P: 3.611913
• Molar Refractivity: 103.2048 cm^3
• Polarizability: 40.23433 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds