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

C20H12F4I3O6- — CID 140821724

IUPAC2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate
SMILESO=C(CCCCCOC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F
InChIInChI=1S/C20H13F4I3O6/c21-13-12(19(29)30)14(22)16(24)18(15(13)23)33-11(28)4-2-1-3-5-32-20(31)9-6-8(25)7-10(26)17(9)27/h6-7H,1-5H2,(H,29,30)/p-1
InChIKeyCDDDEDBYLUHUMM-UHFFFAOYSA-M
MW805.01 g/mol
LogP4.74
Rot. Bonds9

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

2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate (PubChem CID 140821724) has the molecular formula C20H12F4I3O6- and a molecular weight of 805.01 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate
PubChem CID140821724
Molecular FormulaC20H12F4I3O6-
Molecular Weight805.01 g/mol
Exact Mass804.77
IUPAC Name2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate
SMILESO=C(CCCCCOC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F
InChIInChI=1S/C20H13F4I3O6/c21-13-12(19(29)30)14(22)16(24)18(15(13)23)33-11(28)4-2-1-3-5-32-20(31)9-6-8(25)7-10(26)17(9)27/h6-7H,1-5H2,(H,29,30)/p-1
InChIKeyCDDDEDBYLUHUMM-UHFFFAOYSA-M
XLogP4.74
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500805.01
LogP ≤ 54.74
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

Ethyl 4-ethoxybenzoate
CID 90232
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
p-Anisic anhydride
CID 69928
4-(Benzyloxy)benzoic acid
CID 73880
4-Methylphenyl 4-methoxybenzoate
CID 12824316
Benzoic acid, 4-[(butoxycarbonyl)oxy]-, 4-ethoxyphenyl ester
CID 85456
4-(2-Phenoxyethoxy)benzoic acid
CID 274547
Ethyl 4-(phenylmethoxy)benzoate
CID 191414
Methyl 4-(benzyloxy)benzoate
CID 299810
4,4'-(1,2-Ethanediylbis(oxy))bisbenzoic acid
CID 77358
4,4'-Oxybis(benzoic acid)
CID 75183
Dimethyl 4,4'-(1,2-ethanediylbis(oxy))bisbenzoate
CID 77875

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate (CID 140821724) is 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate is O=C(CCCCCOC(=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-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate?
The InChIKey is CDDDEDBYLUHUMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13F4I3O6/c21-13-12(19(29)30)14(22)16(24)18(15(13)23)33-11(28)4-2-1-3-5-32-20(31)9-6-8(25)7-10(26)17(9)27/h6-7H,1-5H2,(H,29,30)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate?
2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate has a molecular weight of 805.01 g/mol, XLogP of 4.74, 9 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-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate is sourced from PubChem (CID 140821724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).