methyl 2-[2-(trichloroacetyl)-1H-pyrrol-1-yl]benzoate

• ChemBase ID: 86199
• Molecular Formular: C14H10Cl3NO3
• Molecular Mass: 346.5931
• Monoisotopic Mass: 344.97262623
• SMILES: n1(c2ccccc2C(=O)OC)c(ccc1)C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: COC(=O)c1ccccc1n1cccc1C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H10Cl3NO3/c1-21-13(20)9-5-2-3-6-10(9)18-8-4-7-11(18)12(19)14(15,16)17/h2-8H,1H3
• InChIKey: TYOBBEGQYNJYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(trichloroacetyl)-1H-pyrrol-1-yl]benzoate
• IUPAC Traditional name: methyl 2-[2-(trichloroacetyl)pyrrol-1-yl]benzoate
• Synonyms: methyl 2-[2-(2,2,2-trichloroacetyl)-1H-pyrrol-1-yl]benzoate

Database IDs

• MDL Number: MFCD00278569
• PubChem SID: 162073315
• PubChem CID: 2797942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4526
• LogD (pH = 7.4): 3.4526
• Log P: 3.4526
• Molar Refractivity: 93.6306 cm^3
• Polarizability: 32.09119 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true