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

• ChemBase ID: 233472
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: c1(c(n(c(c1)C)CCc1ccccc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CCc1ccccc1)C
• InChI: InChI=1S/C16H18ClNO/c1-12-10-15(16(19)11-17)13(2)18(12)9-8-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: BJNGSBJHZVXNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02328845
• PubChem SID: 164289382
• PubChem CID: 1536623

CALCULATED PROPERTIES

• Acid pKa: 15.358815
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7840543
• LogD (pH = 7.4): 3.7840543
• Log P: 3.7840543
• Molar Refractivity: 80.5365 cm^3
• Polarizability: 30.236988 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 4.044

Product Information

• Purity: 95%