3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid

C15H19FI2O6 — CID 156523157

IUPAC3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid
SMILESCOCCOc1c(I)cc(C(OCCOC)C(F)C(=O)O)cc1I
InChIInChI=1S/C15H19FI2O6/c1-21-3-5-23-13(12(16)15(19)20)9-7-10(17)14(11(18)8-9)24-6-4-22-2/h7-8,12-13H,3-6H2,1-2H3,(H,19,20)
InChIKeyTUCJQLBPXWOWNY-UHFFFAOYSA-N
MW568.12 g/mol
LogP3.05
Rot. Bonds11

About 3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid

3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid (PubChem CID 156523157) has the molecular formula C15H19FI2O6 and a molecular weight of 568.12 g/mol. Its IUPAC name is 3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid.

Molecular Properties

Compound Name3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid
PubChem CID156523157
Molecular FormulaC15H19FI2O6
Molecular Weight568.12 g/mol
Exact Mass567.93
IUPAC Name3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid
SMILESCOCCOc1c(I)cc(C(OCCOC)C(F)C(=O)O)cc1I
InChIInChI=1S/C15H19FI2O6/c1-21-3-5-23-13(12(16)15(19)20)9-7-10(17)14(11(18)8-9)24-6-4-22-2/h7-8,12-13H,3-6H2,1-2H3,(H,19,20)
InChIKeyTUCJQLBPXWOWNY-UHFFFAOYSA-N
XLogP3.05
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.12
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid?
The IUPAC name of 3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid (CID 156523157) is 3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid.
What is the SMILES notation for 3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid?
The canonical SMILES for 3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid is COCCOc1c(I)cc(C(OCCOC)C(F)C(=O)O)cc1I.
What is the InChIKey of 3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid?
The InChIKey is TUCJQLBPXWOWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FI2O6/c1-21-3-5-23-13(12(16)15(19)20)9-7-10(17)14(11(18)8-9)24-6-4-22-2/h7-8,12-13H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid?
3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid has a molecular weight of 568.12 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoic acid is sourced from PubChem (CID 156523157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).