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

• ChemBase ID: 202199
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c1(c(c([nH]n1)C)Oc1cc2c(OCCCO2)cc1)c1c(cc(cc1)OCCCC)O
• Canonical SMILES: CCCCOc1ccc(c(c1)O)c1n[nH]c(c1Oc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C23H26N2O5/c1-3-4-10-27-16-6-8-18(19(26)13-16)22-23(15(2)24-25-22)30-17-7-9-20-21(14-17)29-12-5-11-28-20/h6-9,13-14,26H,3-5,10-12H2,1-2H3,(H,24,25)
• InChIKey: LRDKVPGXSKAFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258109
• PubChem CID: 5574077

CALCULATED PROPERTIES

• Acid pKa: 8.259303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4453254
• LogD (pH = 7.4): 4.3903127
• Log P: 4.446109
• Molar Refractivity: 114.0406 cm^3
• Polarizability: 44.973724 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds