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

• ChemBase ID: 201361
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2CCCC
• InChI: InChI=1S/C22H29NO6/c1-4-6-8-15-12-20(25)29-21-14(3)18(11-10-16(15)21)28-13-19(24)23-17(22(26)27)9-7-5-2/h10-12,17H,4-9,13H2,1-3H3,(H,23,24)(H,26,27)
• InChIKey: UHSRJKCFZQLKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257271
• PubChem CID: 3842028

CALCULATED PROPERTIES

• Acid pKa: 3.542573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1746247
• LogD (pH = 7.4): 0.7631049
• Log P: 4.1253343
• Molar Refractivity: 108.246 cm^3
• Polarizability: 41.995766 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds