5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione

C24H6F8O6 — CID 91316543

IUPAC5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(c3c(F)c(F)c(F)c(F)c3F)C(F)(F)F)ccc21
InChIInChI=1S/C24H6F8O6/c25-14-13(15(26)17(28)18(29)16(14)27)23(24(30,31)32,7-1-3-9-11(5-7)21(35)37-19(9)33)8-2-4-10-12(6-8)22(36)38-20(10)34/h1-6H
InChIKeyMGLSAADBHWTYDV-UHFFFAOYSA-N
MW542.29 g/mol
LogP4.90
Rot. Bonds3

About 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione

5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione (PubChem CID 91316543) has the molecular formula C24H6F8O6 and a molecular weight of 542.29 g/mol. Its IUPAC name is 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione
PubChem CID91316543
Molecular FormulaC24H6F8O6
Molecular Weight542.29 g/mol
Exact Mass542.00
IUPAC Name5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(c3c(F)c(F)c(F)c(F)c3F)C(F)(F)F)ccc21
InChIInChI=1S/C24H6F8O6/c25-14-13(15(26)17(28)18(29)16(14)27)23(24(30,31)32,7-1-3-9-11(5-7)21(35)37-19(9)33)8-2-4-10-12(6-8)22(36)38-20(10)34/h1-6H
InChIKeyMGLSAADBHWTYDV-UHFFFAOYSA-N
XLogP4.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.29
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione (CID 91316543) is 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)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-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(c3c(F)c(F)c(F)c(F)c3F)C(F)(F)F)ccc21.
What is the InChIKey of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione?
The InChIKey is MGLSAADBHWTYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H6F8O6/c25-14-13(15(26)17(28)18(29)16(14)27)23(24(30,31)32,7-1-3-9-11(5-7)21(35)37-19(9)33)8-2-4-10-12(6-8)22(36)38-20(10)34/h1-6H.
What are the key properties of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione?
5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione has a molecular weight of 542.29 g/mol, XLogP of 4.90, 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-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 91316543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).