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

• ChemBase ID: 220610
• Molecular Formular: C25H27NO8
• Molecular Mass: 469.48378
• Monoisotopic Mass: 469.17366683
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCCCCCC(=O)O)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C25H27NO8/c1-16-25(34-20-9-6-5-8-19(20)31-2)24(30)18-12-11-17(14-21(18)33-16)32-15-22(27)26-13-7-3-4-10-23(28)29/h5-6,8-9,11-12,14H,3-4,7,10,13,15H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: SUIAEGXAFFJWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276520
• PubChem CID: 42506610

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.7432363
• LogD (pH = 7.4): -0.008709089
• Log P: 2.9007502
• Molar Refractivity: 123.8054 cm^3
• Polarizability: 47.43456 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds