4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate

C17H5F4I4O6- — CID 153468002

IUPAC4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate
SMILESCCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F
InChIInChI=1S/C17H6F4I4O6/c1-2-30-16(28)3-4(11(23)13(25)12(24)10(3)22)17(29)31-14-8(20)6(18)5(15(26)27)7(19)9(14)21/h2H2,1H3,(H,26,27)/p-1
InChIKeyFBSPIRLCNWYLEE-UHFFFAOYSA-M
MW888.83 g/mol
LogP4.42
Rot. Bonds5

About 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate

4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate (PubChem CID 153468002) has the molecular formula C17H5F4I4O6- and a molecular weight of 888.83 g/mol. Its IUPAC name is 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate
PubChem CID153468002
Molecular FormulaC17H5F4I4O6-
Molecular Weight888.83 g/mol
Exact Mass888.62
IUPAC Name4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate
SMILESCCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F
InChIInChI=1S/C17H6F4I4O6/c1-2-30-16(28)3-4(11(23)13(25)12(24)10(3)22)17(29)31-14-8(20)6(18)5(15(26)27)7(19)9(14)21/h2H2,1H3,(H,26,27)/p-1
InChIKeyFBSPIRLCNWYLEE-UHFFFAOYSA-M
XLogP4.42
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500888.83
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate (CID 153468002) is 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate is CCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F.
What is the InChIKey of 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate?
The InChIKey is FBSPIRLCNWYLEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H6F4I4O6/c1-2-30-16(28)3-4(11(23)13(25)12(24)10(3)22)17(29)31-14-8(20)6(18)5(15(26)27)7(19)9(14)21/h2H2,1H3,(H,26,27)/p-1.
What are the key properties of 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate?
4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate has a molecular weight of 888.83 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 153468002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).