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

• ChemBase ID: 118846
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(c(cc1)C)C
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C16H18ClNO/c1-10-5-6-14(7-11(10)2)18-12(3)8-15(13(18)4)16(19)9-17/h5-8H,9H2,1-4H3
• InChIKey: QILUXTQFJBWBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03986070
• PubChem SID: 162099238
• PubChem CID: 2478627

CALCULATED PROPERTIES

• Acid pKa: 15.319799
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4248
• LogD (pH = 7.4): 3.4248
• Log P: 3.4248
• Molar Refractivity: 91.3482 cm^3
• Polarizability: 30.919483 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.35
• Hydrophobicity(logP): 4.778

Product Information

• Purity: 95%; 95+%