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

• ChemBase ID: 290178
• Molecular Formular: C26H24FNO
• Molecular Mass: 385.4732632
• Monoisotopic Mass: 385.18419261
• SMILES: O=C(c1cn(CCCCC)c(c2ccc(F)cc2)c1)c1c2ccccc2ccc1
• Canonical SMILES: CCCCCn1cc(cc1c1ccc(cc1)F)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H24FNO/c1-2-3-6-16-28-18-21(17-25(28)20-12-14-22(27)15-13-20)26(29)24-11-7-9-19-8-4-5-10-23(19)24/h4-5,7-15,17-18H,2-3,6,16H2,1H3
• InChIKey: PJNACIYIFHTDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914458-39-2
• PubChem SID: 180675709
• PubChem CID: 44418355

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.204032
• LogD (pH = 7.4): 7.204032
• Log P: 7.204032
• Molar Refractivity: 116.4439 cm^3
• Polarizability: 47.035473 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%