4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol

• ChemBase ID: 213364
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c[nH]n1)c1c(cc(c(c1)CC)O)O
• Canonical SMILES: CCc1cc(c(cc1O)O)c1n[nH]cc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H18N2O4/c1-2-11-7-13(16(23)9-15(11)22)19-14(10-20-21-19)12-3-4-17-18(8-12)25-6-5-24-17/h3-4,7-10,22-23H,2,5-6H2,1H3,(H,20,21)
• InChIKey: RTNZWGMBYCVCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol

Database IDs

• PubChem SID: 164269274
• PubChem CID: 5907952

CALCULATED PROPERTIES

• Acid pKa: 8.760264
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.8214316
• LogD (pH = 7.4): 3.8032658
• Log P: 3.8217227
• Molar Refractivity: 94.2072 cm^3
• Polarizability: 38.164413 Å^3
• Polar Surface Area: 87.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds