5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione

C24H11F3O6 — CID 14438321

IUPAC5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(c3ccccc3)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C24H11F3O6/c25-24(26,27)23(12-4-2-1-3-5-12,13-6-8-15-17(10-13)21(30)32-19(15)28)14-7-9-16-18(11-14)22(31)33-20(16)29/h1-11H
InChIKeyNQRYAEQMDQJVSP-UHFFFAOYSA-N
MW452.34 g/mol
LogP4.20
Rot. Bonds3

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

5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione (PubChem CID 14438321) has the molecular formula C24H11F3O6 and a molecular weight of 452.34 g/mol. Its IUPAC name is 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione
PubChem CID14438321
Molecular FormulaC24H11F3O6
Molecular Weight452.34 g/mol
Exact Mass452.05
IUPAC Name5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(c3ccccc3)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C24H11F3O6/c25-24(26,27)23(12-4-2-1-3-5-12,13-6-8-15-17(10-13)21(30)32-19(15)28)14-7-9-16-18(11-14)22(31)33-20(16)29/h1-11H
InChIKeyNQRYAEQMDQJVSP-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 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione (CID 14438321) is 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-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-phenylethyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(c3ccccc3)(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-phenylethyl]-2-benzofuran-1,3-dione?
The InChIKey is NQRYAEQMDQJVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11F3O6/c25-24(26,27)23(12-4-2-1-3-5-12,13-6-8-15-17(10-13)21(30)32-19(15)28)14-7-9-16-18(11-14)22(31)33-20(16)29/h1-11H.
What are the key properties of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione?
5-[1-(1,3-dioxo-2-benzofuran-5-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 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 14438321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).