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

C26H15F3O5 — CID 122647227

IUPAC5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione
SMILESCC(c1cccc(C(F)(F)F)c1)(c1ccc2c(c1)C(=O)CC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C26H15F3O5/c1-25(13-3-2-4-16(9-13)26(27,28)29,14-5-7-17-19(10-14)22(31)12-21(17)30)15-6-8-18-20(11-15)24(33)34-23(18)32/h2-11H,12H2,1H3
InChIKeyFHGUQWSBRCLBFR-UHFFFAOYSA-N
MW464.40 g/mol
LogP5.14
Rot. Bonds3

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

5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione (PubChem CID 122647227) has the molecular formula C26H15F3O5 and a molecular weight of 464.40 g/mol. Its IUPAC name is 5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione
PubChem CID122647227
Molecular FormulaC26H15F3O5
Molecular Weight464.40 g/mol
Exact Mass464.09
IUPAC Name5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione
SMILESCC(c1cccc(C(F)(F)F)c1)(c1ccc2c(c1)C(=O)CC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C26H15F3O5/c1-25(13-3-2-4-16(9-13)26(27,28)29,14-5-7-17-19(10-14)22(31)12-21(17)30)15-6-8-18-20(11-15)24(33)34-23(18)32/h2-11H,12H2,1H3
InChIKeyFHGUQWSBRCLBFR-UHFFFAOYSA-N
XLogP5.14
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'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-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione (CID 122647227) is 5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione is CC(c1cccc(C(F)(F)F)c1)(c1ccc2c(c1)C(=O)CC2=O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione?
The InChIKey is FHGUQWSBRCLBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F3O5/c1-25(13-3-2-4-16(9-13)26(27,28)29,14-5-7-17-19(10-14)22(31)12-21(17)30)15-6-8-18-20(11-15)24(33)34-23(18)32/h2-11H,12H2,1H3.
What are the key properties of 5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione?
5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione has a molecular weight of 464.40 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-dioxoinden-5-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 122647227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).