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

• ChemBase ID: 280036
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)n1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C16H18ClNO/c1-4-13-6-5-7-14(9-13)18-11(2)8-15(12(18)3)16(19)10-17/h5-9H,4,10H2,1-3H3
• InChIKey: AEUGTHFHAAFDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445231
• PubChem SID: 180665567
• PubChem CID: 16228637

CALCULATED PROPERTIES

• Acid pKa: 15.319799
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3539
• LogD (pH = 7.4): 3.3539
• Log P: 3.3539
• Molar Refractivity: 90.908 cm^3
• Polarizability: 30.998972 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.058

Product Information

• Purity: 95%