6-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 220798
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCCCCCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NCCCCCC(=O)O
• InChI: InChI=1S/C23H23NO7/c25-17-11-16(30-14-21(27)24-10-6-2-5-9-22(28)29)12-20-23(17)18(26)13-19(31-20)15-7-3-1-4-8-15/h1,3-4,7-8,11-13,25H,2,5-6,9-10,14H2,(H,24,27)(H,28,29)
• InChIKey: GIRPXIVZFBTRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164276708
• PubChem CID: 42506860

CALCULATED PROPERTIES

• Acid pKa: 4.37193
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.785761
• LogD (pH = 7.4): 0.0046586855
• Log P: 2.9436598
• Molar Refractivity: 112.9598 cm^3
• Polarizability: 43.057285 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds