2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate

C15H10F2I3O8- — CID 162451033

IUPAC2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate
SMILESO=C(CC(=O)OCCOC(F)(F)C(=O)[O-])CC(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C15H11F2I3O8/c16-15(17,14(24)25)27-2-1-26-11(22)5-8(21)6-12(23)28-13-9(19)3-7(18)4-10(13)20/h3-4H,1-2,5-6H2,(H,24,25)/p-1
InChIKeyLUMZWSKAZINKJP-UHFFFAOYSA-M
MW736.94 g/mol
LogP1.66
Rot. Bonds10

About 2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate

2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate (PubChem CID 162451033) has the molecular formula C15H10F2I3O8- and a molecular weight of 736.94 g/mol. Its IUPAC name is 2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Name2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate
PubChem CID162451033
Molecular FormulaC15H10F2I3O8-
Molecular Weight736.94 g/mol
Exact Mass736.75
IUPAC Name2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate
SMILESO=C(CC(=O)OCCOC(F)(F)C(=O)[O-])CC(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C15H11F2I3O8/c16-15(17,14(24)25)27-2-1-26-11(22)5-8(21)6-12(23)28-13-9(19)3-7(18)4-10(13)20/h3-4H,1-2,5-6H2,(H,24,25)/p-1
InChIKeyLUMZWSKAZINKJP-UHFFFAOYSA-M
XLogP1.66
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.94
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate?
The IUPAC name of 2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate (CID 162451033) is 2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate.
What is the SMILES notation for 2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate?
The canonical SMILES for 2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate is O=C(CC(=O)OCCOC(F)(F)C(=O)[O-])CC(=O)Oc1c(I)cc(I)cc1I.
What is the InChIKey of 2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate?
The InChIKey is LUMZWSKAZINKJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11F2I3O8/c16-15(17,14(24)25)27-2-1-26-11(22)5-8(21)6-12(23)28-13-9(19)3-7(18)4-10(13)20/h3-4H,1-2,5-6H2,(H,24,25)/p-1.
What are the key properties of 2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate?
2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate has a molecular weight of 736.94 g/mol, XLogP of 1.66, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate is sourced from PubChem (CID 162451033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).