2-(4-formyl-2-iodo-6-methoxyphenoxy)-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 279966
• Molecular Formular: C15H14INO5
• Molecular Mass: 415.17983
• Monoisotopic Mass: 414.99167055
• SMILES: c1(c(cc(cc1OC)C=O)I)OCC(=O)NCc1occc1
• Canonical SMILES: O=Cc1cc(I)c(c(c1)OC)OCC(=O)NCc1ccco1
• InChI: InChI=1S/C15H14INO5/c1-20-13-6-10(8-18)5-12(16)15(13)22-9-14(19)17-7-11-3-2-4-21-11/h2-6,8H,7,9H2,1H3,(H,17,19)
• InChIKey: UGTYDFGOWLNADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2-iodo-6-methoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(4-formyl-2-iodo-6-methoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-(4-formyl-2-iodo-6-methoxyphenoxy)-N-(2-furylmethyl)acetamide

Database IDs

• MDL Number: MFCD08445131
• PubChem SID: 164335876
• PubChem CID: 16228549

CALCULATED PROPERTIES

• Acid pKa: 11.510919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9787862
• LogD (pH = 7.4): 1.9787568
• Log P: 1.9787866
• Molar Refractivity: 88.7379 cm^3
• Polarizability: 33.95104 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.127

Product Information

• Purity: 95%