2-chloro-1-{2,5-dimethyl-1-[3-(propan-2-yl)phenyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 280019
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(C(C)C)ccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1cccc(c1)C(C)C)C
• InChI: InChI=1S/C17H20ClNO/c1-11(2)14-6-5-7-15(9-14)19-12(3)8-16(13(19)4)17(20)10-18/h5-9,11H,10H2,1-4H3
• InChIKey: KIGZAQYTZMZOSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445208
• PubChem SID: 180665550
• PubChem CID: 16228620

CALCULATED PROPERTIES

• Acid pKa: 15.319799
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6844
• LogD (pH = 7.4): 3.6844
• Log P: 3.6844
• Molar Refractivity: 95.4566 cm^3
• Polarizability: 32.84229 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.457

Product Information

• Purity: 95%