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

• ChemBase ID: 205748
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC(C(=O)O)CCC)cc2)c1ccc(cc1)OC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C23H23NO7/c1-3-4-19(23(27)28)24-21(25)13-30-16-9-10-17-18(12-22(26)31-20(17)11-16)14-5-7-15(29-2)8-6-14/h5-12,19H,3-4,13H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: QKFIDTTZGNBJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261658
• PubChem CID: 3523352

CALCULATED PROPERTIES

• Acid pKa: 3.3190439
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.64500356
• LogD (pH = 7.4): -0.6122276
• Log P: 2.809771
• Molar Refractivity: 120.5347 cm^3
• Polarizability: 43.138805 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds