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

• ChemBase ID: 290189
• Molecular Formular: C20H21NO
• Molecular Mass: 291.38684
• Monoisotopic Mass: 291.1623143
• SMILES: O=C(c1c2ccccc2ccc1)c1cn(CCCCC)cc1
• Canonical SMILES: CCCCCn1ccc(c1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C20H21NO/c1-2-3-6-13-21-14-12-17(15-21)20(22)19-11-7-9-16-8-4-5-10-18(16)19/h4-5,7-12,14-15H,2-3,6,13H2,1H3
• InChIKey: VPBJQDBKZSHCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-1-carbonyl)-1-pentyl-1H-pyrrole
• IUPAC Traditional name: 3-(naphthalene-1-carbonyl)-1-pentylpyrrole
• Synonyms: Naphthalen-1-yl(1-pentyl-1H-pyrrol-3-yl)methanone

Database IDs

• CAS Number: 162934-73-8
• PubChem SID: 180675720
• PubChem CID: 9971539

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4941034
• LogD (pH = 7.4): 5.4941034
• Log P: 5.4941034
• Molar Refractivity: 91.2138 cm^3
• Polarizability: 36.44637 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%