4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione

C24H11F3O6 — CID 88921212

IUPAC4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cccc2C(c1ccccc1)(c1cccc2c1C(=O)OC2=O)C(F)(F)F
InChIInChI=1S/C24H11F3O6/c25-24(26,27)23(12-6-2-1-3-7-12,15-10-4-8-13-17(15)21(30)32-19(13)28)16-11-5-9-14-18(16)22(31)33-20(14)29/h1-11H
InChIKeyWUPKILHLNQXGDY-UHFFFAOYSA-N
MW452.34 g/mol
LogP4.20
Rot. Bonds3

About 4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione

4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione (PubChem CID 88921212) has the molecular formula C24H11F3O6 and a molecular weight of 452.34 g/mol. Its IUPAC name is 4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione
PubChem CID88921212
Molecular FormulaC24H11F3O6
Molecular Weight452.34 g/mol
Exact Mass452.05
IUPAC Name4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cccc2C(c1ccccc1)(c1cccc2c1C(=O)OC2=O)C(F)(F)F
InChIInChI=1S/C24H11F3O6/c25-24(26,27)23(12-6-2-1-3-7-12,15-10-4-8-13-17(15)21(30)32-19(13)28)16-11-5-9-14-18(16)22(31)33-20(14)29/h1-11H
InChIKeyWUPKILHLNQXGDY-UHFFFAOYSA-N
XLogP4.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 54.20
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 4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione?
The IUPAC name of 4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione (CID 88921212) is 4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2c1cccc2C(c1ccccc1)(c1cccc2c1C(=O)OC2=O)C(F)(F)F.
What is the InChIKey of 4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione?
The InChIKey is WUPKILHLNQXGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11F3O6/c25-24(26,27)23(12-6-2-1-3-7-12,15-10-4-8-13-17(15)21(30)32-19(13)28)16-11-5-9-14-18(16)22(31)33-20(14)29/h1-11H.
What are the key properties of 4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione?
4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione has a molecular weight of 452.34 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 88921212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).