N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide

• ChemBase ID: 230788
• Molecular Formular: C27H29ClN2O2
• Molecular Mass: 448.98436
• Monoisotopic Mass: 448.19175586
• SMILES: c1(c(c(c(o1)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1oc(c(c1C#N)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C27H29ClN2O2/c1-26(2,3)19-11-7-17(8-12-19)23-21(16-29)25(30-22(31)15-28)32-24(23)18-9-13-20(14-10-18)27(4,5)6/h7-14H,15H2,1-6H3,(H,30,31)
• InChIKey: DFHAPSDYAJQNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[4,5-bis(4-tert-butylphenyl)-3-cyanofuran-2-yl]-2-chloroacetamide
• Synonyms: N-[4,5-Bis-(4-tert-butyl-phenyl)-3-cyano-furan-2-yl]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD03949056
• PubChem SID: 164286698
• PubChem CID: 2341202

CALCULATED PROPERTIES

• Acid pKa: 9.181483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.138411
• LogD (pH = 7.4): 7.1317306
• Log P: 7.138497
• Molar Refractivity: 130.6442 cm^3
• Polarizability: 52.247475 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.319

Product Information

• Purity: 95%