methyl 1-(4-fluorophenyl)-5-formyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 96509
• Molecular Formular: C13H10FNO3
• Molecular Mass: 247.2218032
• Monoisotopic Mass: 247.06447141
• SMILES: n1(c2ccc(cc2)F)c(ccc1C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(n1c1ccc(cc1)F)C=O
• InChI: InChI=1S/C13H10FNO3/c1-18-13(17)12-7-6-11(8-16)15(12)10-4-2-9(14)3-5-10/h2-8H,1H3
• InChIKey: CTRINKVFHXPXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-fluorophenyl)-5-formyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 1-(4-fluorophenyl)-5-formylpyrrole-2-carboxylate
• Synonyms: methyl 1-(4-fluorophenyl)-5-formyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD01764774
• PubChem SID: 162083158
• PubChem CID: 2781626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0528
• LogD (pH = 7.4): 2.0528
• Log P: 2.0528
• Molar Refractivity: 74.3911 cm^3
• Polarizability: 24.321024 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true