3-[1-(triphenylmethyl)-1H-imidazol-5-yl]propanal

• ChemBase ID: 179328
• Molecular Formular: C25H22N2O
• Molecular Mass: 366.45498
• Monoisotopic Mass: 366.17321333
• SMILES: c1(CCC=O)n(cnc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=CCCc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H22N2O/c28-18-10-17-24-19-26-20-27(24)25(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,18-20H,10,17H2
• InChIKey: OADMTLRGVCYWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(triphenylmethyl)-1H-imidazol-5-yl]propanal
• IUPAC Traditional name: 3-[3-(triphenylmethyl)imidazol-4-yl]propanal
• Synonyms: 1-(Triphenylmethyl)-1H-imidazole-5-propanal; 3-(1-Tritylimidazol-4-yl) Propionaldehyde

Database IDs

• CAS Number: 186096-23-1
• PubChem SID: 164235238
• PubChem CID: 4523725

CALCULATED PROPERTIES

• Acid pKa: 15.063743
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4516225
• LogD (pH = 7.4): 4.891884
• Log P: 4.9232016
• Molar Refractivity: 113.9744 cm^3
• Polarizability: 43.32654 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Viscous Oil