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

• ChemBase ID: 184227
• Molecular Formular: C22H22N2O6
• Molecular Mass: 410.41988
• Monoisotopic Mass: 410.14778643
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c([nH]n1)C)c1c(cc(c(c1)CC)OCC(=O)O)O
• Canonical SMILES: CCc1cc(c(cc1OCC(=O)O)O)c1n[nH]c(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H22N2O6/c1-3-13-8-15(16(25)10-18(13)30-11-20(26)27)22-21(12(2)23-24-22)14-4-5-17-19(9-14)29-7-6-28-17/h4-5,8-10,25H,3,6-7,11H2,1-2H3,(H,23,24)(H,26,27)
• InChIKey: KXXOTNJWCWBKIT-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]-2-ethyl-5-hydroxyphenoxy}acetic acid
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxyacetic acid

Database IDs

• PubChem SID: 164240137
• PubChem CID: 16395920

CALCULATED PROPERTIES

• Acid pKa: 3.7303073
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.8648347
• LogD (pH = 7.4): 0.3319018
• Log P: 3.5222247
• Molar Refractivity: 109.9238 cm^3
• Polarizability: 44.18009 Å^3
• Polar Surface Area: 113.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds