5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione

C18H6F4O6 — CID 22088873

IUPAC5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(F)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C18H6F4O6/c19-17(18(20,21)22,7-1-3-9-11(5-7)15(25)27-13(9)23)8-2-4-10-12(6-8)16(26)28-14(10)24/h1-6H
InChIKeySECWVBOMSIGQIS-UHFFFAOYSA-N
MW394.23 g/mol
LogP3.08
Rot. Bonds2

About 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione

5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione (PubChem CID 22088873) has the molecular formula C18H6F4O6 and a molecular weight of 394.23 g/mol. Its IUPAC name is 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione
PubChem CID22088873
Molecular FormulaC18H6F4O6
Molecular Weight394.23 g/mol
Exact Mass394.01
IUPAC Name5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(F)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C18H6F4O6/c19-17(18(20,21)22,7-1-3-9-11(5-7)15(25)27-13(9)23)8-2-4-10-12(6-8)16(26)28-14(10)24/h1-6H
InChIKeySECWVBOMSIGQIS-UHFFFAOYSA-N
XLogP3.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione (CID 22088873) is 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(F)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21.
What is the InChIKey of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione?
The InChIKey is SECWVBOMSIGQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F4O6/c19-17(18(20,21)22,7-1-3-9-11(5-7)15(25)27-13(9)23)8-2-4-10-12(6-8)16(26)28-14(10)24/h1-6H.
What are the key properties of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione?
5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione has a molecular weight of 394.23 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-1,2,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 22088873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).