2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-[1-(furan-2-yl)ethyl]acetamide

• ChemBase ID: 279816
• Molecular Formular: C16H16BrNO5
• Molecular Mass: 382.20594
• Monoisotopic Mass: 381.02118462
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCC(=O)NC(c1occc1)C
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OCC(=O)NC(c1ccco1)C
• InChI: InChI=1S/C16H16BrNO5/c1-10(13-4-3-5-22-13)18-15(20)9-23-16-12(17)6-11(8-19)7-14(16)21-2/h3-8,10H,9H2,1-2H3,(H,18,20)
• InChIKey: UQEYIYNLPSCRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-[1-(furan-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-[1-(furan-2-yl)ethyl]acetamide
• Synonyms: 2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-[1-(2-furyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD08444934
• PubChem SID: 164335726
• PubChem CID: 16228367

CALCULATED PROPERTIES

• Acid pKa: 11.300804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2351692
• LogD (pH = 7.4): 2.2351215
• Log P: 2.23517
• Molar Refractivity: 87.417 cm^3
• Polarizability: 33.403454 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%