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

• ChemBase ID: 184594
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCCCCC(=O)O)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCCCCCC(=O)O
• InChI: InChI=1S/C23H23NO6/c25-21(24-12-6-2-5-9-22(26)27)15-29-17-10-11-18-19(16-7-3-1-4-8-16)14-23(28)30-20(18)13-17/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12,15H2,(H,24,25)(H,26,27)
• InChIKey: XQLHCMXYVHNCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240504
• PubChem CID: 1551914

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6888843
• LogD (pH = 7.4): -0.06306105
• Log P: 2.8463984
• Molar Refractivity: 119.109 cm^3
• Polarizability: 42.435963 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds