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

C24H10F4O6 — CID 118000718

IUPAC5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc(C(F)(F)C(F)(F)c4ccc5c(c4)C(=O)OC5=O)cc3)ccc21
InChIInChI=1S/C24H10F4O6/c25-23(26,24(27,28)14-6-8-16-18(10-14)22(32)34-20(16)30)13-4-1-11(2-5-13)12-3-7-15-17(9-12)21(31)33-19(15)29/h1-10H
InChIKeyNUPBVHUJHKTMDY-UHFFFAOYSA-N
MW470.33 g/mol
LogP4.86
Rot. Bonds4

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

5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione (PubChem CID 118000718) has the molecular formula C24H10F4O6 and a molecular weight of 470.33 g/mol. Its IUPAC name is 5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione
PubChem CID118000718
Molecular FormulaC24H10F4O6
Molecular Weight470.33 g/mol
Exact Mass470.04
IUPAC Name5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc(C(F)(F)C(F)(F)c4ccc5c(c4)C(=O)OC5=O)cc3)ccc21
InChIInChI=1S/C24H10F4O6/c25-23(26,24(27,28)14-6-8-16-18(10-14)22(32)34-20(16)30)13-4-1-11(2-5-13)12-3-7-15-17(9-12)21(31)33-19(15)29/h1-10H
InChIKeyNUPBVHUJHKTMDY-UHFFFAOYSA-N
XLogP4.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione (CID 118000718) is 5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-c3ccc(C(F)(F)C(F)(F)c4ccc5c(c4)C(=O)OC5=O)cc3)ccc21.
What is the InChIKey of 5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione?
The InChIKey is NUPBVHUJHKTMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10F4O6/c25-23(26,24(27,28)14-6-8-16-18(10-14)22(32)34-20(16)30)13-4-1-11(2-5-13)12-3-7-15-17(9-12)21(31)33-19(15)29/h1-10H.
What are the key properties of 5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione?
5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione has a molecular weight of 470.33 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 118000718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).