1-hexyl-3-(naphthalene-1-carbonyl)-1H-pyrrole

• ChemBase ID: 169981
• Molecular Formular: C21H23NO
• Molecular Mass: 305.41342
• Monoisotopic Mass: 305.17796436
• SMILES: c12cccc(c1cccc2)C(=O)c1cn(cc1)CCCCCC
• Canonical SMILES: CCCCCCn1ccc(c1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H23NO/c1-2-3-4-7-14-22-15-13-18(16-22)21(23)20-12-8-10-17-9-5-6-11-19(17)20/h5-6,8-13,15-16H,2-4,7,14H2,1H3
• InChIKey: QTWPXDHMBKIWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-3-(naphthalene-1-carbonyl)-1H-pyrrole
• IUPAC Traditional name: 1-hexyl-3-(naphthalene-1-carbonyl)pyrrole
• Synonyms: (1-Hexyl-1H-pyrrol-3-yl)-1-naphthalenyl-methanone; 1-Hexyl-3-(1-naphthoyl)pyrrole

Database IDs

• CAS Number: 162934-74-9
• PubChem SID: 162264113
• PubChem CID: 9995276

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.938672
• LogD (pH = 7.4): 5.938672
• Log P: 5.938672
• Molar Refractivity: 95.8148 cm^3
• Polarizability: 38.293346 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - H296900

A new class of cannabinoid compound.

REFERENCES

• Wiley, J. et al.: J. Pharmacol. Exp. Ther. 285, 995 (1998)
• Lainton, J. et al.: Tetrahedron Lett. 36, 1401 (1995)