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

C21H12F4I4O6 — CID 153467993

IUPAC4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid
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)
InChIKeyMKERHHLJCRNBNR-UHFFFAOYSA-N
MW943.93 g/mol
LogP7.07
Rot. Bonds5

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

4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 153467993) has the molecular formula C21H12F4I4O6 and a molecular weight of 943.93 g/mol. Its IUPAC name is 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid
PubChem CID153467993
Molecular FormulaC21H12F4I4O6
Molecular Weight943.93 g/mol
Exact Mass943.67
IUPAC Name4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid
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)
InChIKeyMKERHHLJCRNBNR-UHFFFAOYSA-N
XLogP7.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.93
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate
CID 153467994
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
CID 153471684
2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 164728064
2,3,5,6-tetrafluoro-4-(2-iodoacetyl)oxybenzoic acid
CID 154609571
dicyclohexyl furan-3,4-dicarboxylate
CID 71348415
cyclohexyl hydrogen carbonate;iodomethane
CID 174434119
cyclopentyl 4-amino-2,6-difluorobenzoate
CID 113348066
dicyclononyl carbonate
CID 139618210
cyclopentyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65398297
cyclopropyl 2,4,5-trifluoro-3-iodobenzoate
CID 18364192
cyclopropyl 2,4-dimethylfuran-3-carboxylate
CID 126987964
[3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate
CID 23066782

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid (CID 153467993) is 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid 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-tetrafluorobenzoic acid?
The InChIKey is MKERHHLJCRNBNR-UHFFFAOYSA-N. 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).
What are the key properties of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid?
4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 943.93 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-tetrafluorobenzoic acid is sourced from PubChem (CID 153467993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).