2-bromo-4-(naphthalene-1-carbonyl)-1-pentyl-1H-pyrrole

• ChemBase ID: 290179
• Molecular Formular: C20H20BrNO
• Molecular Mass: 370.2829
• Monoisotopic Mass: 369.07282627
• SMILES: O=C(c1cn(CCCCC)c(Br)c1)c1c2ccccc2ccc1
• Canonical SMILES: CCCCCn1cc(cc1Br)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C20H20BrNO/c1-2-3-6-12-22-14-16(13-19(22)21)20(23)18-11-7-9-15-8-4-5-10-17(15)18/h4-5,7-11,13-14H,2-3,6,12H2,1H3
• InChIKey: VNMFYEMDLQQLSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(naphthalene-1-carbonyl)-1-pentyl-1H-pyrrole
• IUPAC Traditional name: 2-bromo-4-(naphthalene-1-carbonyl)-1-pentylpyrrole
• Synonyms: (5-Bromo-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone

Database IDs

• CAS Number: 914458-53-0
• PubChem SID: 180675710
• PubChem CID: 53384882

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.9632115
• LogD (pH = 7.4): 5.9632115
• Log P: 5.9632115
• Molar Refractivity: 98.6186 cm^3
• Polarizability: 39.009995 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%