5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

C20H8F6O5 — CID 20578095

IUPAC5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESO=C1CC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C20H8F6O5/c21-19(22,23)18(20(24,25)26,8-1-3-10-12(5-8)15(28)7-14(10)27)9-2-4-11-13(6-9)17(30)31-16(11)29/h1-6H,7H2
InChIKeyBPVXPBKPDVXVQF-UHFFFAOYSA-N
MW442.27 g/mol
LogP4.18
Rot. Bonds2

About 5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 20578095) has the molecular formula C20H8F6O5 and a molecular weight of 442.27 g/mol. Its IUPAC name is 5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
PubChem CID20578095
Molecular FormulaC20H8F6O5
Molecular Weight442.27 g/mol
Exact Mass442.03
IUPAC Name5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESO=C1CC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C20H8F6O5/c21-19(22,23)18(20(24,25)26,8-1-3-10-12(5-8)15(28)7-14(10)27)9-2-4-11-13(6-9)17(30)31-16(11)29/h1-6H,7H2
InChIKeyBPVXPBKPDVXVQF-UHFFFAOYSA-N
XLogP4.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 20578095) is 5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is O=C1CC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is BPVXPBKPDVXVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F6O5/c21-19(22,23)18(20(24,25)26,8-1-3-10-12(5-8)15(28)7-14(10)27)9-2-4-11-13(6-9)17(30)31-16(11)29/h1-6H,7H2.
What are the key properties of 5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 442.27 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 20578095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).