2-(4-iodophenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazole

• ChemBase ID: 77658
• Molecular Formular: C23H19IN2O2
• Molecular Mass: 482.31363
• Monoisotopic Mass: 482.04912586
• SMILES: n1c(c2ccc(cc2)I)[nH]c(c1c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1)I
• InChI: InChI=1S/C23H19IN2O2/c1-27-19-11-5-15(6-12-19)21-22(16-7-13-20(28-2)14-8-16)26-23(25-21)17-3-9-18(24)10-4-17/h3-14H,1-2H3,(H,25,26)
• InChIKey: IEBYSSGQNKZRCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazole
• IUPAC Traditional name: 2-(4-iodophenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazole
• Synonyms: 4,5-Bis(4-methoxyphenyl)-2-(4-iodophenyl)-1H-imidazole

Database IDs

• MDL Number: MFCD00496219
• PubChem SID: 162042530
• PubChem CID: 2195360

CALCULATED PROPERTIES

• Acid pKa: 12.166586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9890933
• LogD (pH = 7.4): 6.0919495
• Log P: 6.09345
• Molar Refractivity: 130.1812 cm^3
• Polarizability: 49.2126 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant