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

• ChemBase ID: 169971
• Molecular Formular: C21H22BrNO
• Molecular Mass: 384.30948
• Monoisotopic Mass: 383.08847633
• SMILES: c12cccc(c1cccc2)C(=O)c1c(n(cc1)CCCCCC)Br
• Canonical SMILES: CCCCCCn1ccc(c1Br)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22BrNO/c1-2-3-4-7-14-23-15-13-19(21(23)22)20(24)18-12-8-10-16-9-5-6-11-17(16)18/h5-6,8-13,15H,2-4,7,14H2,1H3
• InChIKey: MSEDZAHNPZGMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-hexyl-3-(naphthalene-1-carbonyl)-1H-pyrrole
• IUPAC Traditional name: 2-bromo-1-hexyl-3-(naphthalene-1-carbonyl)pyrrole
• Synonyms: 1-Hexyl-2-bromo-3-(1-naphthoyl)pyrrole

Database IDs

• PubChem SID: 162264103
• PubChem CID: 71317240

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.40778
• LogD (pH = 7.4): 6.40778
• Log P: 6.40778
• Molar Refractivity: 103.2196 cm^3
• Polarizability: 40.85373 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 Solid