2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol

• ChemBase ID: 180701
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1(c(c2cc3c(OCCCO3)cc2)c([nH]n1)C)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1n[nH]c(c1c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C20H20N2O4/c1-12-19(13-4-7-17-18(10-13)26-9-3-8-25-17)20(22-21-12)15-6-5-14(24-2)11-16(15)23/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,21,22)
• InChIKey: UMTVUIVCCWBBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
• IUPAC Traditional name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol

Database IDs

• PubChem SID: 164236611
• PubChem CID: 16395036

CALCULATED PROPERTIES

• Acid pKa: 8.447838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2685058
• LogD (pH = 7.4): 3.2321703
• Log P: 3.2691479
• Molar Refractivity: 99.0624 cm^3
• Polarizability: 40.080273 Å^3
• Polar Surface Area: 76.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds