2-[4-(4-bromophenyl)-3-methyl-1,2-oxazol-5-yl]-4-hexyl-5-methoxyphenol

• ChemBase ID: 200465
• Molecular Formular: C23H26BrNO3
• Molecular Mass: 444.36144
• Monoisotopic Mass: 443.1096057
• SMILES: c1(c(c(no1)C)c1ccc(cc1)Br)c1c(cc(c(c1)CCCCCC)OC)O
• Canonical SMILES: CCCCCCc1cc(c(cc1OC)O)c1onc(c1c1ccc(cc1)Br)C
• InChI: InChI=1S/C23H26BrNO3/c1-4-5-6-7-8-17-13-19(20(26)14-21(17)27-3)23-22(15(2)25-28-23)16-9-11-18(24)12-10-16/h9-14,26H,4-8H2,1-3H3
• InChIKey: GFDBKEWAFPTTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-bromophenyl)-3-methyl-1,2-oxazol-5-yl]-4-hexyl-5-methoxyphenol
• IUPAC Traditional name: 2-[4-(4-bromophenyl)-3-methyl-1,2-oxazol-5-yl]-4-hexyl-5-methoxyphenol

Database IDs

• PubChem SID: 164256375
• PubChem CID: 16399644

CALCULATED PROPERTIES

• Acid pKa: 8.5503025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.7269993
• LogD (pH = 7.4): 6.6979256
• Log P: 6.727394
• Molar Refractivity: 116.3545 cm^3
• Polarizability: 46.720684 Å^3
• Polar Surface Area: 55.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds