6-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 199577
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)NCCCCCC(=O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C22H29NO6/c1-3-4-8-16-13-21(27)29-22-15(2)18(11-10-17(16)22)28-14-19(24)23-12-7-5-6-9-20(25)26/h10-11,13H,3-9,12,14H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: FLVDHXIGPBNNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164255487
• PubChem CID: 3752274

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4022076
• LogD (pH = 7.4): 0.65026236
• Log P: 3.5597217
• Molar Refractivity: 108.6825 cm^3
• Polarizability: 41.995766 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