2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol

• ChemBase ID: 184205
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c[nH]n1)c1c(cc(c(c1)CC)OC)O
• Canonical SMILES: COc1cc(O)c(cc1CC)c1n[nH]cc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H20N2O4/c1-3-12-8-14(16(23)10-18(12)24-2)20-15(11-21-22-20)13-4-5-17-19(9-13)26-7-6-25-17/h4-5,8-11,23H,3,6-7H2,1-2H3,(H,21,22)
• InChIKey: DKYDTFCHFHKRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol
• IUPAC Traditional name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol

Database IDs

• PubChem SID: 164240115
• PubChem CID: 16242500

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 3.9673603
• LogD (pH = 7.4): 3.951815
• Log P: 3.9676168
• Molar Refractivity: 98.6895 cm^3
• Polarizability: 40.082638 Å^3
• Polar Surface Area: 76.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.828103
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds