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

• ChemBase ID: 229367
• Molecular Formular: C21H17ClN2O4
• Molecular Mass: 396.82368
• Monoisotopic Mass: 396.08768471
• SMILES: c1(c(c(c(o1)c1ccc(cc1)OC)c1ccc(cc1)OC)C#N)NC(=O)CCl
• Canonical SMILES: COc1ccc(cc1)c1c(oc(c1C#N)NC(=O)CCl)c1ccc(cc1)OC
• InChI: InChI=1S/C21H17ClN2O4/c1-26-15-7-3-13(4-8-15)19-17(12-23)21(24-18(25)11-22)28-20(19)14-5-9-16(27-2)10-6-14/h3-10H,11H2,1-2H3,(H,24,25)
• InChIKey: QHRBLPZVDAWMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655001
• PubChem SID: 164285277
• PubChem CID: 2382936

CALCULATED PROPERTIES

• Acid pKa: 9.183083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7329564
• LogD (pH = 7.4): 3.7263002
• Log P: 3.733042
• Molar Refractivity: 106.2388 cm^3
• Polarizability: 42.660244 Å^3
• Polar Surface Area: 84.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.545

Product Information

• Purity: 95%