2-chloro-N-[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]acetamide

• ChemBase ID: 229344
• Molecular Formular: C21H17ClN2O2
• Molecular Mass: 364.82488
• Monoisotopic Mass: 364.09785547
• SMILES: c1(c(c(c(o1)c1ccc(cc1)C)c1ccc(cc1)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1oc(c(c1C#N)c1ccc(cc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H17ClN2O2/c1-13-3-7-15(8-4-13)19-17(12-23)21(24-18(25)11-22)26-20(19)16-9-5-14(2)6-10-16/h3-10H,11H2,1-2H3,(H,24,25)
• InChIKey: YPHRIEYRNMAVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]acetamide
• Synonyms: 2-Chloro-N-(3-cyano-4,5-di-p-tolyl-furan-2-yl)-acetamide

Database IDs

• MDL Number: MFCD03964538
• PubChem SID: 164285254
• PubChem CID: 2384194

CALCULATED PROPERTIES

• Acid pKa: 9.181895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0751414
• LogD (pH = 7.4): 5.068467
• Log P: 5.0752273
• Molar Refractivity: 103.3948 cm^3
• Polarizability: 41.178185 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.665

Product Information

• Purity: 95%