5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione

C20H8F6O5 — CID 89361990

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
SMILESC=C1OC(=O)c2ccc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)cc21
InChIInChI=1S/C20H8F6O5/c1-8-13-6-9(2-4-11(13)15(27)30-8)18(19(21,22)23,20(24,25)26)10-3-5-12-14(7-10)17(29)31-16(12)28/h2-7H,1H2
InChIKeyCDRQVXLGJCYAEX-UHFFFAOYSA-N
MW442.27 g/mol
LogP4.55
Rot. Bonds2

About 5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 89361990) has the molecular formula C20H8F6O5 and a molecular weight of 442.27 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
PubChem CID89361990
Molecular FormulaC20H8F6O5
Molecular Weight442.27 g/mol
Exact Mass442.03
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
SMILESC=C1OC(=O)c2ccc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)cc21
InChIInChI=1S/C20H8F6O5/c1-8-13-6-9(2-4-11(13)15(27)30-8)18(19(21,22)23,20(24,25)26)10-3-5-12-14(7-10)17(29)31-16(12)28/h2-7H,1H2
InChIKeyCDRQVXLGJCYAEX-UHFFFAOYSA-N
XLogP4.55
TPSA69.67 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 ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione (CID 89361990) is 5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione is C=C1OC(=O)c2ccc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)cc21.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is CDRQVXLGJCYAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F6O5/c1-8-13-6-9(2-4-11(13)15(27)30-8)18(19(21,22)23,20(24,25)26)10-3-5-12-14(7-10)17(29)31-16(12)28/h2-7H,1H2.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 442.27 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 89361990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).