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

• ChemBase ID: 182706
• Molecular Formular: C21H20N2O6
• Molecular Mass: 396.3933
• Monoisotopic Mass: 396.13213637
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c[nH]n1)c1c(cc(c(c1)CC)OCC(=O)O)O
• Canonical SMILES: CCc1cc(c(cc1OCC(=O)O)O)c1n[nH]cc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N2O6/c1-2-12-7-14(16(24)9-18(12)29-11-20(25)26)21-15(10-22-23-21)13-3-4-17-19(8-13)28-6-5-27-17/h3-4,7-10,24H,2,5-6,11H2,1H3,(H,22,23)(H,25,26)
• InChIKey: OWUNNUOISNKWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy}acetic acid
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxyacetic acid

Database IDs

• PubChem SID: 164238616
• PubChem CID: 6351280

CALCULATED PROPERTIES

• Acid pKa: 3.7265863
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.6685759
• LogD (pH = 7.4): 0.13358602
• Log P: 3.4456003
• Molar Refractivity: 104.7741 cm^3
• Polarizability: 42.41928 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