2-chloro-N-(3-cyano-4,5-diphenylfuran-2-yl)acetamide

• ChemBase ID: 229362
• Molecular Formular: C19H13ClN2O2
• Molecular Mass: 336.77172
• Monoisotopic Mass: 336.06655535
• SMILES: c1(c(c(c(o1)c1ccccc1)c1ccccc1)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1oc(c(c1C#N)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H13ClN2O2/c20-11-16(23)22-19-15(12-21)17(13-7-3-1-4-8-13)18(24-19)14-9-5-2-6-10-14/h1-10H,11H2,(H,22,23)
• InChIKey: CAMPPHMZHCCAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-cyano-4,5-diphenylfuran-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-cyano-4,5-diphenylfuran-2-yl)acetamide
• Synonyms: 2-Chloro-N-(3-cyano-4,5-diphenyl-furan-2-yl)-acetamide

Database IDs

• MDL Number: MFCD06654901
• PubChem SID: 164285272
• PubChem CID: 3550941

CALCULATED PROPERTIES

• Acid pKa: 9.180123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0482984
• LogD (pH = 7.4): 4.041597
• Log P: 4.0483847
• Molar Refractivity: 93.3124 cm^3
• Polarizability: 37.648785 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 3.667

Product Information

• Purity: 95%