6-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 193277
• Molecular Formular: C24H33NO6
• Molecular Mass: 431.52192
• Monoisotopic Mass: 431.23078778
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCCCCC(=O)O)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C24H33NO6/c1-3-4-5-7-10-20-17(2)19-13-12-18(15-21(19)31-24(20)29)30-16-22(26)25-14-9-6-8-11-23(27)28/h12-13,15H,3-11,14,16H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: YCDHUGRSGIICFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(3-hexyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164249187
• PubChem CID: 4593656

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.173474
• LogD (pH = 7.4): 1.4215288
• Log P: 4.330988
• Molar Refractivity: 117.2004 cm^3
• Polarizability: 45.739685 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds