methyl 5-[3-(4-cyanophenyl)-3-oxoprop-1-en-1-yl]-1-(4-fluorophenyl)-1H-pyrrole-2-carboxylate

• ChemBase ID: 96510
• Molecular Formular: C22H15FN2O3
• Molecular Mass: 374.3645032
• Monoisotopic Mass: 374.10667057
• SMILES: n1(c2ccc(cc2)F)c(ccc1/C=C/C(=O)c1ccc(cc1)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(n1c1ccc(cc1)F)/C=C/C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C22H15FN2O3/c1-28-22(27)20-12-10-19(25(20)18-8-6-17(23)7-9-18)11-13-21(26)16-4-2-15(14-24)3-5-16/h2-13H,1H3
• InChIKey: YAPVGZKDSXSISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(4-cyanophenyl)-3-oxoprop-1-en-1-yl]-1-(4-fluorophenyl)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-[3-(4-cyanophenyl)-3-oxoprop-1-en-1-yl]-1-(4-fluorophenyl)pyrrole-2-carboxylate
• Synonyms: methyl 5-[3-(4-cyanophenyl)-3-oxo-1-propenyl]-1-(4-fluorophenyl)-1H-2-pyrrolecarboxylate

Database IDs

• MDL Number: MFCD01313802
• PubChem SID: 162083159
• PubChem CID: 5709494

CALCULATED PROPERTIES

• Acid pKa: 16.601034
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0698
• LogD (pH = 7.4): 4.0698
• Log P: 4.0698
• Molar Refractivity: 114.3477 cm^3
• Polarizability: 39.216267 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true