2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate

C17H6F4I3O6- — CID 153467987

IUPAC2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate
SMILESO=C(CCC(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C17H7F4I3O6/c18-11-10(17(27)28)12(19)14(21)16(13(11)20)30-9(26)2-1-8(25)29-15-6(23)3-5(22)4-7(15)24/h3-4H,1-2H2,(H,27,28)/p-1
InChIKeyXOIQQEKQQYQMDI-UHFFFAOYSA-M
MW762.93 g/mol
LogP3.71
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate

2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate (PubChem CID 153467987) has the molecular formula C17H6F4I3O6- and a molecular weight of 762.93 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate
PubChem CID153467987
Molecular FormulaC17H6F4I3O6-
Molecular Weight762.93 g/mol
Exact Mass762.72
IUPAC Name2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate
SMILESO=C(CCC(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C17H7F4I3O6/c18-11-10(17(27)28)12(19)14(21)16(13(11)20)30-9(26)2-1-8(25)29-15-6(23)3-5(22)4-7(15)24/h3-4H,1-2H2,(H,27,28)/p-1
InChIKeyXOIQQEKQQYQMDI-UHFFFAOYSA-M
XLogP3.71
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.93
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate (CID 153467987) is 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate is O=C(CCC(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)Oc1c(I)cc(I)cc1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate?
The InChIKey is XOIQQEKQQYQMDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H7F4I3O6/c18-11-10(17(27)28)12(19)14(21)16(13(11)20)30-9(26)2-1-8(25)29-15-6(23)3-5(22)4-7(15)24/h3-4H,1-2H2,(H,27,28)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate?
2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate has a molecular weight of 762.93 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate is sourced from PubChem (CID 153467987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).