2-(2-chloro-6-ethoxy-4-formylphenoxy)-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 279836
• Molecular Formular: C16H16ClNO5
• Molecular Mass: 337.75494
• Monoisotopic Mass: 337.0717003
• SMILES: c1(c(cc(cc1OCC)C=O)Cl)OCC(=O)NCc1occc1
• Canonical SMILES: CCOc1cc(C=O)cc(c1OCC(=O)NCc1ccco1)Cl
• InChI: InChI=1S/C16H16ClNO5/c1-2-21-14-7-11(9-19)6-13(17)16(14)23-10-15(20)18-8-12-4-3-5-22-12/h3-7,9H,2,8,10H2,1H3,(H,18,20)
• InChIKey: KYIGOPGOCCNOIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-ethoxy-4-formylphenoxy)-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2-chloro-6-ethoxy-4-formylphenoxy)-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-(2-chloro-6-ethoxy-4-formylphenoxy)-N-(2-furylmethyl)acetamide

Database IDs

• MDL Number: MFCD08444961
• PubChem SID: 164335746
• PubChem CID: 16228392

CALCULATED PROPERTIES

• Acid pKa: 11.61491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0106945
• LogD (pH = 7.4): 2.0106714
• Log P: 2.0106947
• Molar Refractivity: 84.9288 cm^3
• Polarizability: 32.446156 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%