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

C21H11F4I4O6- — CID 153467992

IUPAC4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate
SMILESO=C([O-])c1c(F)c(F)c(OC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)OC2CCCCC2)c(F)c1F
InChIInChI=1S/C21H12F4I4O6/c22-10-9(19(30)31)11(23)13(25)18(12(10)24)35-21(33)8-7(14(26)16(28)17(29)15(8)27)20(32)34-6-4-2-1-3-5-6/h6H,1-5H2,(H,30,31)/p-1
InChIKeyMKERHHLJCRNBNR-UHFFFAOYSA-M
MW942.92 g/mol
LogP5.73
Rot. Bonds5

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

4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate (PubChem CID 153467992) has the molecular formula C21H11F4I4O6- and a molecular weight of 942.92 g/mol. Its IUPAC name is 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate
PubChem CID153467992
Molecular FormulaC21H11F4I4O6-
Molecular Weight942.92 g/mol
Exact Mass942.67
IUPAC Name4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate
SMILESO=C([O-])c1c(F)c(F)c(OC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)OC2CCCCC2)c(F)c1F
InChIInChI=1S/C21H12F4I4O6/c22-10-9(19(30)31)11(23)13(25)18(12(10)24)35-21(33)8-7(14(26)16(28)17(29)15(8)27)20(32)34-6-4-2-1-3-5-6/h6H,1-5H2,(H,30,31)/p-1
InChIKeyMKERHHLJCRNBNR-UHFFFAOYSA-M
XLogP5.73
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.92
LogP ≤ 55.73
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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Related Compounds

Methyl 2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methoxycarbonylphenoxy)ethoxy]benzoate
CID 13954652
4-[4-[3,4-Bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid
CID 54112190
2,3,5,6-Tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoic acid
CID 132200001
2,3,5,6-Tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoic acid
CID 132204479
1,1,1-Trifluorohexan-2-yl 2-fluoro-4-(2-phenylbenzoyl)oxybenzoate
CID 139914589
2,3,5,6-Tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate
CID 140821724
2,3,5,6-Tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate
CID 140821736
(4-Cyclohexyloxycarbonylphenyl) 2,3,4,5,6-pentafluorobenzoate
CID 141551174
2,3,5,6-Tetrafluoro-4-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzoate
CID 153467987
4-(2-Ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate
CID 153468002
2,3,5,6-Tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 153468022
2,3,5,6-Tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate
CID 153468023

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate (CID 153467992) is 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate is O=C([O-])c1c(F)c(F)c(OC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)OC2CCCCC2)c(F)c1F.
What is the InChIKey of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate?
The InChIKey is MKERHHLJCRNBNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H12F4I4O6/c22-10-9(19(30)31)11(23)13(25)18(12(10)24)35-21(33)8-7(14(26)16(28)17(29)15(8)27)20(32)34-6-4-2-1-3-5-6/h6H,1-5H2,(H,30,31)/p-1.
What are the key properties of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate?
4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate has a molecular weight of 942.92 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 153467992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).