4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

C19H6F6O6 — CID 59731092

IUPAC4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(c3cccc4c3C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-4-5-8-10(6-7)15(28)30-13(8)26)11-3-1-2-9-12(11)16(29)31-14(9)27/h1-6H
InChIKeyYAAUMCHVDWQOKP-UHFFFAOYSA-N
MW444.24 g/mol
LogP3.72
Rot. Bonds2

About 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 59731092) has the molecular formula C19H6F6O6 and a molecular weight of 444.24 g/mol. Its IUPAC name is 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
PubChem CID59731092
Molecular FormulaC19H6F6O6
Molecular Weight444.24 g/mol
Exact Mass444.01
IUPAC Name4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(c3cccc4c3C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-4-5-8-10(6-7)15(28)30-13(8)26)11-3-1-2-9-12(11)16(29)31-14(9)27/h1-6H
InChIKeyYAAUMCHVDWQOKP-UHFFFAOYSA-N
XLogP3.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 53.72
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 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 59731092) is 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(c3cccc4c3C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is YAAUMCHVDWQOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6F6O6/c20-18(21,22)17(19(23,24)25,7-4-5-8-10(6-7)15(28)30-13(8)26)11-3-1-2-9-12(11)16(29)31-14(9)27/h1-6H.
What are the key properties of 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 444.24 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 59731092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).