2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate

C18H8F4I3O6- — CID 153468022

IUPAC2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
SMILESO=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F
InChIInChI=1S/C18H9F4I3O6/c19-11-10(17(27)28)12(20)14(22)16(13(11)21)31-9(26)2-1-3-30-18(29)7-4-6(23)5-8(24)15(7)25/h4-5H,1-3H2,(H,27,28)/p-1
InChIKeyAAEBNUNVJFBSDO-UHFFFAOYSA-M
MW776.96 g/mol
LogP3.96
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate

2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate (PubChem CID 153468022) has the molecular formula C18H8F4I3O6- and a molecular weight of 776.96 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
PubChem CID153468022
Molecular FormulaC18H8F4I3O6-
Molecular Weight776.96 g/mol
Exact Mass776.74
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
SMILESO=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F
InChIInChI=1S/C18H9F4I3O6/c19-11-10(17(27)28)12(20)14(22)16(13(11)21)31-9(26)2-1-3-30-18(29)7-4-6(23)5-8(24)15(7)25/h4-5H,1-3H2,(H,27,28)/p-1
InChIKeyAAEBNUNVJFBSDO-UHFFFAOYSA-M
XLogP3.96
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.96
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
CID 159661786
2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid
CID 153471677
(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
CID 159661792
[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate
CID 170394499
bis(bis(4-tert-butylphenyl)iodanium);4-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzoate;[3,5-di(propan-2-yl)phenyl]-phenyliodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium;2,3,5,6-tetrafluoro-4-[(2,3,5-triiodobenzoyl)amino]benzoate;2,3,5,6-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 158767004
2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid
CID 176596739
(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
CID 153287505
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
2-(1-adamantyl)-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate
CID 170531389
1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid
CID 176596798
2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 153471718
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate (CID 153468022) is 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate is O=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate?
The InChIKey is AAEBNUNVJFBSDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H9F4I3O6/c19-11-10(17(27)28)12(20)14(22)16(13(11)21)31-9(26)2-1-3-30-18(29)7-4-6(23)5-8(24)15(7)25/h4-5H,1-3H2,(H,27,28)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate?
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate has a molecular weight of 776.96 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate is sourced from PubChem (CID 153468022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).