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

• ChemBase ID: 236335
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)OCC)C)C(=O)CCl
• Canonical SMILES: CCOc1ccc(cc1)n1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C16H18ClNO2/c1-4-20-14-7-5-13(6-8-14)18-11(2)9-15(12(18)3)16(19)10-17/h5-9H,4,10H2,1-3H3
• InChIKey: MNGZLTHKTKNIRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02330382
• PubChem SID: 164292245
• PubChem CID: 1537017

CALCULATED PROPERTIES

• Acid pKa: 15.319804
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5802
• LogD (pH = 7.4): 2.5802
• Log P: 2.5802
• Molar Refractivity: 92.4776 cm^3
• Polarizability: 31.744926 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 4.386

Product Information

• Purity: 95%