2-{4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-5-hydroxy-2-propylphenoxy}acetic acid

• ChemBase ID: 184500
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c([nH]n1)C)c1c(cc(c(c1)CCC)OCC(=O)O)O
• Canonical SMILES: CCCc1cc(c(cc1OCC(=O)O)O)c1n[nH]c(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H24N2O6/c1-3-4-14-9-16(17(26)11-19(14)31-12-21(27)28)23-22(13(2)24-25-23)15-5-6-18-20(10-15)30-8-7-29-18/h5-6,9-11,26H,3-4,7-8,12H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: PTZAWHDSFJGRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-5-hydroxy-2-propylphenoxy}acetic acid
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-5-hydroxy-2-propylphenoxyacetic acid

Database IDs

• PubChem SID: 164240410
• PubChem CID: 6352271

CALCULATED PROPERTIES

• Acid pKa: 3.7971673
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.375569
• LogD (pH = 7.4): 0.8057429
• Log P: 3.9772892
• Molar Refractivity: 114.5248 cm^3
• Polarizability: 46.020832 Å^3
• Polar Surface Area: 113.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds