4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate

C18H4F10O4 — CID 58361971

IUPAC4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCC#CCOC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H4F10O4/c19-7-5(8(20)12(24)15(27)11(7)23)17(29)31-3-1-2-4-32-18(30)6-9(21)13(25)16(28)14(26)10(6)22/h3-4H2
InChIKeyHMNSTFJVJQAWHL-UHFFFAOYSA-N
MW474.21 g/mol
LogP4.09
Rot. Bonds4

About 4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate

4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 58361971) has the molecular formula C18H4F10O4 and a molecular weight of 474.21 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID58361971
Molecular FormulaC18H4F10O4
Molecular Weight474.21 g/mol
Exact Mass473.99
IUPAC Name4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCC#CCOC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H4F10O4/c19-7-5(8(20)12(24)15(27)11(7)23)17(29)31-3-1-2-4-32-18(30)6-9(21)13(25)16(28)14(26)10(6)22/h3-4H2
InChIKeyHMNSTFJVJQAWHL-UHFFFAOYSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.21
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate (CID 58361971) is 4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate is O=C(OCC#CCOC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is HMNSTFJVJQAWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H4F10O4/c19-7-5(8(20)12(24)15(27)11(7)23)17(29)31-3-1-2-4-32-18(30)6-9(21)13(25)16(28)14(26)10(6)22/h3-4H2.
What are the key properties of 4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate?
4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 474.21 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 58361971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).