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

• ChemBase ID: 206031
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC(C(=O)O)CCCC)cc2)c1ccc(cc1)OC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C24H25NO7/c1-3-4-5-20(24(28)29)25-22(26)14-31-17-10-11-18-19(13-23(27)32-21(18)12-17)15-6-8-16(30-2)9-7-15/h6-13,20H,3-5,14H2,1-2H3,(H,25,26)(H,28,29)
• InChIKey: KZZXHLPUPKWYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261941
• PubChem CID: 3762727

CALCULATED PROPERTIES

• Acid pKa: 3.4069815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1734432
• LogD (pH = 7.4): -0.14680192
• Log P: 3.2543397
• Molar Refractivity: 125.1357 cm^3
• Polarizability: 44.972443 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds