4-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 201774
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCCC(=O)O)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C22H29NO6/c1-3-4-5-6-8-18-15(2)17-11-10-16(13-19(17)29-22(18)27)28-14-20(24)23-12-7-9-21(25)26/h10-11,13H,3-9,12,14H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: WVDYYUMYGCKZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: 4-{2-[(3-hexyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164257684
• PubChem CID: 3725847

CALCULATED PROPERTIES

• Acid pKa: 3.8011067
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7407241
• LogD (pH = 7.4): 0.17997678
• Log P: 3.4418507
• Molar Refractivity: 107.9984 cm^3
• Polarizability: 42.06847 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds