2-chloro-1-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 240299
• Molecular Formular: C18H22ClNO3
• Molecular Mass: 335.82518
• Monoisotopic Mass: 335.12882125
• SMILES: c1(c(n(c(c1)C)CCc1cc(c(cc1)OC)OC)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C18H22ClNO3/c1-12-9-15(16(21)11-19)13(2)20(12)8-7-14-5-6-17(22-3)18(10-14)23-4/h5-6,9-10H,7-8,11H2,1-4H3
• InChIKey: GTRXJYISJOBLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06253998
• PubChem SID: 164296209
• PubChem CID: 2526884

CALCULATED PROPERTIES

• Acid pKa: 15.358815
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4687119
• LogD (pH = 7.4): 3.4687119
• Log P: 3.4687119
• Molar Refractivity: 93.4629 cm^3
• Polarizability: 35.288456 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.702

Product Information

• Purity: 95%