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

• ChemBase ID: 181160
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c[nH]n1)c1c(cc(c(c1)CCC)OC)O
• Canonical SMILES: CCCc1cc(c(cc1OC)O)c1n[nH]cc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H22N2O4/c1-3-4-14-9-15(17(24)11-19(14)25-2)21-16(12-22-23-21)13-5-6-18-20(10-13)27-8-7-26-18/h5-6,9-12,24H,3-4,7-8H2,1-2H3,(H,22,23)
• InChIKey: CIYJVFJBFXRWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237070
• PubChem CID: 16395140

CALCULATED PROPERTIES

• Acid pKa: 8.817474
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.411924
• LogD (pH = 7.4): 4.3959994
• Log P: 4.4121857
• Molar Refractivity: 103.2905 cm^3
• Polarizability: 41.927498 Å^3
• Polar Surface Area: 76.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Rare Derivatives of Natural Compounds