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

• ChemBase ID: 233473
• Molecular Formular: C17H20ClNO2
• Molecular Mass: 305.7992
• Monoisotopic Mass: 305.11825657
• SMILES: c1(c(n(c(c1)C)CCc1ccc(cc1)OC)C)C(=O)CCl
• Canonical SMILES: COc1ccc(cc1)CCn1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C17H20ClNO2/c1-12-10-16(17(20)11-18)13(2)19(12)9-8-14-4-6-15(21-3)7-5-14/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: LIURFFVNYKATQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03989647
• PubChem SID: 164289383
• PubChem CID: 2437660

CALCULATED PROPERTIES

• Acid pKa: 15.358815
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.626383
• LogD (pH = 7.4): 3.626383
• Log P: 3.626383
• Molar Refractivity: 86.9997 cm^3
• Polarizability: 32.75758 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.963

Product Information

• Purity: 95%