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

• ChemBase ID: 96511
• Molecular Formular: C21H15ClFNO3
• Molecular Mass: 383.8001032
• Monoisotopic Mass: 383.07244925
• SMILES: n1(c2ccc(cc2)F)c(ccc1/C=C/C(=O)c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(n1c1ccc(cc1)F)/C=C/C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H15ClFNO3/c1-27-21(26)19-12-10-18(24(19)17-8-6-16(23)7-9-17)11-13-20(25)14-2-4-15(22)5-3-14/h2-13H,1H3
• InChIKey: CRGRELMKOBHLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01313803
• PubChem SID: 162083160
• PubChem CID: 5709495

CALCULATED PROPERTIES

• Acid pKa: 16.70767
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7728
• LogD (pH = 7.4): 4.7728
• Log P: 4.7728
• Molar Refractivity: 113.4309 cm^3
• Polarizability: 39.26421 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true