ethyl 3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]-2-acetamidopropanoate

• ChemBase ID: 796160
• Molecular Formular: C20H21I2NO5
• Molecular Mass: 609.19338
• Monoisotopic Mass: 608.95091878
• SMILES: C(=O)(C(Cc1cc(c(c(c1)I)Oc1ccc(cc1)OC)I)NC(=O)C)OCC
• Canonical SMILES: CCOC(=O)C(Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C20H21I2NO5/c1-4-27-20(25)18(23-12(2)24)11-13-9-16(21)19(17(22)10-13)28-15-7-5-14(26-3)6-8-15/h5-10,18H,4,11H2,1-3H3,(H,23,24)
• InChIKey: LCJKMEUFNHSFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]-2-acetamidopropanoate
• IUPAC Traditional name: ethyl 3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]-2-acetamidopropanoate
• Synonyms: Ethyl 2-acetaMido-3-(3,5-diiodo-4-(4-Methoxyphenoxy)phenyl)propanoate

Database IDs

• CAS Number: 83249-56-3

CALCULATED PROPERTIES

• Acid pKa: 10.675492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.599666
• LogD (pH = 7.4): 4.5994644
• Log P: 4.5996685
• Molar Refractivity: 123.5068 cm^3
• Polarizability: 48.525684 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%