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

• ChemBase ID: 197464
• Molecular Formular: C24H33NO6
• Molecular Mass: 431.52192
• Monoisotopic Mass: 431.23078778
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC(C(=O)O)CCCC)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)NC(C(=O)O)CCCC
• InChI: InChI=1S/C24H33NO6/c1-4-6-8-9-10-19-16(3)18-13-12-17(14-21(18)31-24(19)29)30-15-22(26)25-20(23(27)28)11-7-5-2/h12-14,20H,4-11,15H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: CPRSRMRUJNBZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253374
• PubChem CID: 3754477

CALCULATED PROPERTIES

• Acid pKa: 3.4198394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8280103
• LogD (pH = 7.4): 1.498785
• Log P: 4.8966007
• Molar Refractivity: 116.7639 cm^3
• Polarizability: 45.739685 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds