1-[1-(4-tert-butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one

• ChemBase ID: 259710
• Molecular Formular: C18H22ClNO
• Molecular Mass: 303.82638
• Monoisotopic Mass: 303.13899201
• SMILES: c1(c(n(c(c1)C)c1ccc(C(C)(C)C)cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C18H22ClNO/c1-12-10-16(17(21)11-19)13(2)20(12)15-8-6-14(7-9-15)18(3,4)5/h6-10H,11H2,1-5H3
• InChIKey: XSGDOSFCPYQYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-tert-butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
• Synonyms: 1-[1-(4-tert-butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one

Database IDs

• MDL Number: MFCD08445008
• PubChem SID: 164315620
• PubChem CID: 16228429

CALCULATED PROPERTIES

• Acid pKa: 15.319805
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1176
• LogD (pH = 7.4): 4.1176
• Log P: 4.1176
• Molar Refractivity: 99.9317 cm^3
• Polarizability: 34.68445 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 5.656

Product Information

• Purity: 95%