2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 233366
• Molecular Formular: C15H16ClNO2
• Molecular Mass: 277.74604
• Monoisotopic Mass: 277.08695644
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)OC)C)C(=O)CCl
• Canonical SMILES: COc1ccc(cc1)n1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C15H16ClNO2/c1-10-8-14(15(18)9-16)11(2)17(10)12-4-6-13(19-3)7-5-12/h4-8H,9H2,1-3H3
• InChIKey: TTZHJRQFLDAYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD03961627
• PubChem SID: 164289276
• PubChem CID: 2378291

CALCULATED PROPERTIES

• Acid pKa: 15.319804
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2377
• LogD (pH = 7.4): 2.2377
• Log P: 2.2377
• Molar Refractivity: 87.729 cm^3
• Polarizability: 29.903929 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.857

Product Information

• Purity: 95%