5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione

C25H10F6O6 — CID 90311523

IUPAC5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(c3cccc(C(F)(F)F)c3)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C25H10F6O6/c26-24(27,28)14-3-1-2-11(8-14)23(25(29,30)31,12-4-6-15-17(9-12)21(34)36-19(15)32)13-5-7-16-18(10-13)22(35)37-20(16)33/h1-10H
InChIKeyKSKLOBSPAXSOEG-UHFFFAOYSA-N
MW520.34 g/mol
LogP5.22
Rot. Bonds3

About 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione

5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione (PubChem CID 90311523) has the molecular formula C25H10F6O6 and a molecular weight of 520.34 g/mol. Its IUPAC name is 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione
PubChem CID90311523
Molecular FormulaC25H10F6O6
Molecular Weight520.34 g/mol
Exact Mass520.04
IUPAC Name5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(c3cccc(C(F)(F)F)c3)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C25H10F6O6/c26-24(27,28)14-3-1-2-11(8-14)23(25(29,30)31,12-4-6-15-17(9-12)21(34)36-19(15)32)13-5-7-16-18(10-13)22(35)37-20(16)33/h1-10H
InChIKeyKSKLOBSPAXSOEG-UHFFFAOYSA-N
XLogP5.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.34
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione (CID 90311523) is 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(c3cccc(C(F)(F)F)c3)(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)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione?
The InChIKey is KSKLOBSPAXSOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H10F6O6/c26-24(27,28)14-3-1-2-11(8-14)23(25(29,30)31,12-4-6-15-17(9-12)21(34)36-19(15)32)13-5-7-16-18(10-13)22(35)37-20(16)33/h1-10H.
What are the key properties of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione?
5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione has a molecular weight of 520.34 g/mol, XLogP of 5.22, 3 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)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 90311523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).