2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid

C11H9F2I3O4 — CID 160596665

IUPAC2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid
SMILESO=C(O)C(F)(F)COCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C11H9F2I3O4/c12-11(13,10(17)18)5-19-1-2-20-9-7(15)3-6(14)4-8(9)16/h3-4H,1-2,5H2,(H,17,18)
InChIKeyZGWNXFBDIHTHLP-UHFFFAOYSA-N
MW623.90 g/mol
LogP3.62
Rot. Bonds7

About 2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid

2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid (PubChem CID 160596665) has the molecular formula C11H9F2I3O4 and a molecular weight of 623.90 g/mol. Its IUPAC name is 2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid
PubChem CID160596665
Molecular FormulaC11H9F2I3O4
Molecular Weight623.90 g/mol
Exact Mass623.76
IUPAC Name2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid
SMILESO=C(O)C(F)(F)COCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C11H9F2I3O4/c12-11(13,10(17)18)5-19-1-2-20-9-7(15)3-6(14)4-8(9)16/h3-4H,1-2,5H2,(H,17,18)
InChIKeyZGWNXFBDIHTHLP-UHFFFAOYSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.90
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid (CID 160596665) is 2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid is O=C(O)C(F)(F)COCCOc1c(I)cc(I)cc1I.
What is the InChIKey of 2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid?
The InChIKey is ZGWNXFBDIHTHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2I3O4/c12-11(13,10(17)18)5-19-1-2-20-9-7(15)3-6(14)4-8(9)16/h3-4H,1-2,5H2,(H,17,18).
What are the key properties of 2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid?
2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid has a molecular weight of 623.90 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid is sourced from PubChem (CID 160596665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).