4-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)butanoic acid

• ChemBase ID: 206559
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NCCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C23H23NO7/c1-14-19(30-13-20(25)24-11-3-4-21(26)27)10-9-17-18(12-22(28)31-23(14)17)15-5-7-16(29-2)8-6-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: FRSXVLJEMCTWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)butanoic acid

Database IDs

• PubChem SID: 164262469
• PubChem CID: 1775959

CALCULATED PROPERTIES

• Acid pKa: 3.8165286
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6267778
• LogD (pH = 7.4): -0.9417029
• Log P: 2.3130112
• Molar Refractivity: 121.4114 cm^3
• Polarizability: 43.066376 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