5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione

C16H8O6 — CID 137409909

IUPAC5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione
SMILESO=C1OCc2ccc(Oc3ccc4c(c3)C(=O)OC4=O)cc21
InChIInChI=1S/C16H8O6/c17-14-12-5-9(2-1-8(12)7-20-14)21-10-3-4-11-13(6-10)16(19)22-15(11)18/h1-6H,7H2
InChIKeyKRPSJHNNSUSNQJ-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.46
Rot. Bonds2

About 5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione

5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione (PubChem CID 137409909) has the molecular formula C16H8O6 and a molecular weight of 296.23 g/mol. Its IUPAC name is 5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione
PubChem CID137409909
Molecular FormulaC16H8O6
Molecular Weight296.23 g/mol
Exact Mass296.03
IUPAC Name5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione
SMILESO=C1OCc2ccc(Oc3ccc4c(c3)C(=O)OC4=O)cc21
InChIInChI=1S/C16H8O6/c17-14-12-5-9(2-1-8(12)7-20-14)21-10-3-4-11-13(6-10)16(19)22-15(11)18/h1-6H,7H2
InChIKeyKRPSJHNNSUSNQJ-UHFFFAOYSA-N
XLogP2.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.46
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-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione (CID 137409909) is 5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione is O=C1OCc2ccc(Oc3ccc4c(c3)C(=O)OC4=O)cc21.
What is the InChIKey of 5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione?
The InChIKey is KRPSJHNNSUSNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O6/c17-14-12-5-9(2-1-8(12)7-20-14)21-10-3-4-11-13(6-10)16(19)22-15(11)18/h1-6H,7H2.
What are the key properties of 5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione?
5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione has a molecular weight of 296.23 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 137409909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).