5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione

C18H6F6O5 — CID 138706050

IUPAC5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione
SMILESO=C1OCc2cc(-c3cc4c(cc3C(F)(F)F)C(=O)OC4=O)c(C(F)(F)F)cc21
InChIInChI=1S/C18H6F6O5/c19-17(20,21)12-3-7-6(5-28-14(7)25)1-8(12)9-2-10-11(16(27)29-15(10)26)4-13(9)18(22,23)24/h1-4H,5H2
InChIKeyLWZOYGNGZNNTCQ-UHFFFAOYSA-N
MW416.23 g/mol
LogP4.37
Rot. Bonds1

About 5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione

5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione (PubChem CID 138706050) has the molecular formula C18H6F6O5 and a molecular weight of 416.23 g/mol. Its IUPAC name is 5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione
PubChem CID138706050
Molecular FormulaC18H6F6O5
Molecular Weight416.23 g/mol
Exact Mass416.01
IUPAC Name5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione
SMILESO=C1OCc2cc(-c3cc4c(cc3C(F)(F)F)C(=O)OC4=O)c(C(F)(F)F)cc21
InChIInChI=1S/C18H6F6O5/c19-17(20,21)12-3-7-6(5-28-14(7)25)1-8(12)9-2-10-11(16(27)29-15(10)26)4-13(9)18(22,23)24/h1-4H,5H2
InChIKeyLWZOYGNGZNNTCQ-UHFFFAOYSA-N
XLogP4.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione (CID 138706050) is 5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione is O=C1OCc2cc(-c3cc4c(cc3C(F)(F)F)C(=O)OC4=O)c(C(F)(F)F)cc21.
What is the InChIKey of 5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione?
The InChIKey is LWZOYGNGZNNTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F6O5/c19-17(20,21)12-3-7-6(5-28-14(7)25)1-8(12)9-2-10-11(16(27)29-15(10)26)4-13(9)18(22,23)24/h1-4H,5H2.
What are the key properties of 5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione?
5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione has a molecular weight of 416.23 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-oxo-6-(trifluoromethyl)-3H-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 138706050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).