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

• ChemBase ID: 279703
• Molecular Formular: C15H15Cl2NO2
• Molecular Mass: 312.1911
• Monoisotopic Mass: 311.04798409
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(c(cc1)OC)Cl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(c(c1)Cl)OC)C
• InChI: InChI=1S/C15H15Cl2NO2/c1-9-6-12(14(19)8-16)10(2)18(9)11-4-5-15(20-3)13(17)7-11/h4-7H,8H2,1-3H3
• InChIKey: ZPUUSKNSANTZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444794
• PubChem SID: 164335613
• PubChem CID: 16228231

CALCULATED PROPERTIES

• Acid pKa: 15.31977
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7557
• LogD (pH = 7.4): 2.7557
• Log P: 2.7557
• Molar Refractivity: 92.5338 cm^3
• Polarizability: 31.81018 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.583

Product Information

• Purity: 95%