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

• ChemBase ID: 229358
• Molecular Formular: C15H9ClN2O4
• Molecular Mass: 316.69596
• Monoisotopic Mass: 316.02508446
• SMILES: c1(c(c(c(o1)c1occc1)c1occc1)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1oc(c(c1C#N)c1ccco1)c1ccco1
• InChI: InChI=1S/C15H9ClN2O4/c16-7-12(19)18-15-9(8-17)13(10-3-1-5-20-10)14(22-15)11-4-2-6-21-11/h1-6H,7H2,(H,18,19)
• InChIKey: VZSZEDDJEQERHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]acetamide
• Synonyms: 2-Chloro-N-(4'-cyano-[2,2';3',2'']terfuran-5'-yl)-acetamide

Database IDs

• MDL Number: MFCD03965251
• PubChem SID: 164285268
• PubChem CID: 2385969

CALCULATED PROPERTIES

• Acid pKa: 9.0979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1687737
• LogD (pH = 7.4): 2.1606903
• Log P: 2.1688778
• Molar Refractivity: 78.0942 cm^3
• Polarizability: 31.422287 Å^3
• Polar Surface Area: 92.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%