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

• ChemBase ID: 237353
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)C(c1ccccc1)C
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)C(c1ccccc1)C)C
• InChI: InChI=1S/C16H18ClNO/c1-11-9-15(16(19)10-17)13(3)18(11)12(2)14-7-5-4-6-8-14/h4-9,12H,10H2,1-3H3
• InChIKey: JZUPZTWYGUMYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06349000
• PubChem SID: 164293263
• PubChem CID: 3875874

CALCULATED PROPERTIES

• Acid pKa: 15.352472
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.911968
• LogD (pH = 7.4): 3.911968
• Log P: 3.911968
• Molar Refractivity: 80.2003 cm^3
• Polarizability: 30.31325 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.024

Product Information

• Purity: 95%