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

• ChemBase ID: 279896
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)CCC)C)C(=O)CCl
• Canonical SMILES: CCCc1ccc(cc1)n1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C17H20ClNO/c1-4-5-14-6-8-15(9-7-14)19-12(2)10-16(13(19)3)17(20)11-18/h6-10H,4-5,11H2,1-3H3
• InChIKey: GVABLRGMXQLVOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445043
• PubChem SID: 164335806
• PubChem CID: 16228465

CALCULATED PROPERTIES

• Acid pKa: 15.319805
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7502
• LogD (pH = 7.4): 3.7502
• Log P: 3.7502
• Molar Refractivity: 95.509 cm^3
• Polarizability: 32.84137 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.587

Product Information

• Purity: 95%