2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate

C17H10F2I3O7- — CID 162451063

IUPAC2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate
SMILESO=C1OC2C3CC(C2OC(F)(F)C(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C13
InChIInChI=1S/C17H11F2I3O7/c18-17(19,16(25)26)29-12-6-3-5-9(14(23)27-11(5)12)10(6)15(24)28-13-7(21)1-4(20)2-8(13)22/h1-2,5-6,9-12H,3H2,(H,25,26)/p-1
InChIKeyZYEKLBSXGAYXLU-UHFFFAOYSA-M
MW744.97 g/mol
LogP1.94
Rot. Bonds5

About 2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate

2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate (PubChem CID 162451063) has the molecular formula C17H10F2I3O7- and a molecular weight of 744.97 g/mol. Its IUPAC name is 2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate.

Molecular Properties

Compound Name2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate
PubChem CID162451063
Molecular FormulaC17H10F2I3O7-
Molecular Weight744.97 g/mol
Exact Mass744.75
IUPAC Name2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate
SMILESO=C1OC2C3CC(C2OC(F)(F)C(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C13
InChIInChI=1S/C17H11F2I3O7/c18-17(19,16(25)26)29-12-6-3-5-9(14(23)27-11(5)12)10(6)15(24)28-13-7(21)1-4(20)2-8(13)22/h1-2,5-6,9-12H,3H2,(H,25,26)/p-1
InChIKeyZYEKLBSXGAYXLU-UHFFFAOYSA-M
XLogP1.94
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.97
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate?
The IUPAC name of 2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate (CID 162451063) is 2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate.
What is the SMILES notation for 2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate?
The canonical SMILES for 2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate is O=C1OC2C3CC(C2OC(F)(F)C(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C13.
What is the InChIKey of 2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate?
The InChIKey is ZYEKLBSXGAYXLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11F2I3O7/c18-17(19,16(25)26)29-12-6-3-5-9(14(23)27-11(5)12)10(6)15(24)28-13-7(21)1-4(20)2-8(13)22/h1-2,5-6,9-12H,3H2,(H,25,26)/p-1.
What are the key properties of 2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate?
2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate has a molecular weight of 744.97 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate is sourced from PubChem (CID 162451063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).