3-[4-(2-fluorobenzoyl)-1-methyl-1H-pyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile

• ChemBase ID: 93647
• Molecular Formular: C22H17FN2O
• Molecular Mass: 344.3815832
• Monoisotopic Mass: 344.13249139
• SMILES: n1(cc(cc1/C=C(/c1cccc(c1)C)\C#N)C(=O)c1c(cccc1)F)C
• Canonical SMILES: N#C/C(=C\c1cc(cn1C)C(=O)c1ccccc1F)/c1cccc(c1)C
• InChI: InChI=1S/C22H17FN2O/c1-15-6-5-7-16(10-15)17(13-24)11-19-12-18(14-25(19)2)22(26)20-8-3-4-9-21(20)23/h3-12,14H,1-2H3
• InChIKey: UHQKQQPAKDKNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-fluorobenzoyl)-1-methyl-1H-pyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile
• IUPAC Traditional name: 3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile
• Synonyms: 3-[4-(2-Fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)acrylonitrile

Database IDs

• MDL Number: MFCD09259031
• PubChem SID: 162080332
• PubChem CID: 26967915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3678274
• LogD (pH = 7.4): 5.3678274
• Log P: 5.3678274
• Molar Refractivity: 101.8574 cm^3
• Polarizability: 37.720493 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 244-246°C

Safety Information

• Storage Warning: Irritant