4-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 201815
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCCCC(=O)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C23H31NO6/c1-4-5-6-7-9-18-15(2)17-11-12-19(16(3)22(17)30-23(18)28)29-14-20(25)24-13-8-10-21(26)27/h11-12H,4-10,13-14H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: NTANGUZPCJVHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: 4-{2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164257725
• PubChem CID: 5143312

CALCULATED PROPERTIES

• Acid pKa: 3.8222127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2745275
• LogD (pH = 7.4): 0.7032315
• Log P: 3.9552722
• Molar Refractivity: 113.0396 cm^3
• Polarizability: 43.830585 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