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

• ChemBase ID: 205148
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCCCCC(=O)O)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C24H25NO7/c1-30-17-8-6-16(7-9-17)20-14-24(29)32-21-13-18(10-11-19(20)21)31-15-22(26)25-12-4-2-3-5-23(27)28/h6-11,13-14H,2-5,12,15H2,1H3,(H,25,26)(H,27,28)
• InChIKey: VOPHQRJNZXHSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261058
• PubChem CID: 1772080

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.531213
• LogD (pH = 7.4): -0.22073232
• Log P: 2.688727
• Molar Refractivity: 125.5722 cm^3
• Polarizability: 44.972443 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds