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

C17H6F2O6 — CID 22974093

IUPAC5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(F)(F)c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C17H6F2O6/c18-17(19,7-1-3-9-11(5-7)15(22)24-13(9)20)8-2-4-10-12(6-8)16(23)25-14(10)21/h1-6H
InChIKeyZNGQUPPCRNKGAR-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.45
Rot. Bonds2

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

5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione (PubChem CID 22974093) has the molecular formula C17H6F2O6 and a molecular weight of 344.23 g/mol. Its IUPAC name is 5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione
PubChem CID22974093
Molecular FormulaC17H6F2O6
Molecular Weight344.23 g/mol
Exact Mass344.01
IUPAC Name5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(F)(F)c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C17H6F2O6/c18-17(19,7-1-3-9-11(5-7)15(22)24-13(9)20)8-2-4-10-12(6-8)16(23)25-14(10)21/h1-6H
InChIKeyZNGQUPPCRNKGAR-UHFFFAOYSA-N
XLogP2.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione (CID 22974093) is 5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(F)(F)c3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione?
The InChIKey is ZNGQUPPCRNKGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F2O6/c18-17(19,7-1-3-9-11(5-7)15(22)24-13(9)20)8-2-4-10-12(6-8)16(23)25-14(10)21/h1-6H.
What are the key properties of 5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione?
5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione has a molecular weight of 344.23 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 22974093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).