(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C18H14F2I2O7 — CID 165109209

IUPAC(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(I)c(O)c(I)c1
InChIInChI=1S/C18H14F2I2O7/c1-18(19,20)17(26)29-14-7-4-6-11(16(25)28-13(6)14)10(7)15(24)27-5-2-8(21)12(23)9(22)3-5/h2-3,6-7,10-11,13-14,23H,4H2,1H3
InChIKeyQRASGTGXXNEYQL-UHFFFAOYSA-N
MW634.11 g/mol
LogP2.88
Rot. Bonds4

About (4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 165109209) has the molecular formula C18H14F2I2O7 and a molecular weight of 634.11 g/mol. Its IUPAC name is (4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID165109209
Molecular FormulaC18H14F2I2O7
Molecular Weight634.11 g/mol
Exact Mass633.88
IUPAC Name(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(I)c(O)c(I)c1
InChIInChI=1S/C18H14F2I2O7/c1-18(19,20)17(26)29-14-7-4-6-11(16(25)28-13(6)14)10(7)15(24)27-5-2-8(21)12(23)9(22)3-5/h2-3,6-7,10-11,13-14,23H,4H2,1H3
InChIKeyQRASGTGXXNEYQL-UHFFFAOYSA-N
XLogP2.88
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.11
LogP ≤ 52.88
H-Bond Donors ≤ 51
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 (4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 165109209) is (4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(I)c(O)c(I)c1.
What is the InChIKey of (4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is QRASGTGXXNEYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2I2O7/c1-18(19,20)17(26)29-14-7-4-6-11(16(25)28-13(6)14)10(7)15(24)27-5-2-8(21)12(23)9(22)3-5/h2-3,6-7,10-11,13-14,23H,4H2,1H3.
What are the key properties of (4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 634.11 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 165109209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).