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

C18H6O8 — CID 118399224

IUPAC5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
SMILESO=C(C(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C18H6O8/c19-13(7-1-3-9-11(5-7)17(23)25-15(9)21)14(20)8-2-4-10-12(6-8)18(24)26-16(10)22/h1-6H
InChIKeyQLXWZTGEWCADGB-UHFFFAOYSA-N
MW350.24 g/mol
LogP1.37
Rot. Bonds3

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

5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione (PubChem CID 118399224) has the molecular formula C18H6O8 and a molecular weight of 350.24 g/mol. Its IUPAC name is 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
PubChem CID118399224
Molecular FormulaC18H6O8
Molecular Weight350.24 g/mol
Exact Mass350.01
IUPAC Name5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
SMILESO=C(C(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C18H6O8/c19-13(7-1-3-9-11(5-7)17(23)25-15(9)21)14(20)8-2-4-10-12(6-8)18(24)26-16(10)22/h1-6H
InChIKeyQLXWZTGEWCADGB-UHFFFAOYSA-N
XLogP1.37
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Pyromellitic dianhydride
CID 6966
Trimellitic anhydride
CID 11089
4-Methylphthalic anhydride
CID 88069
4,4'-Carbonyldiphthalic anhydride
CID 75498
5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone
CID 75494
Trimellitic anhydride chloride
CID 70998
4-Methyl-1,3-isobenzofurandione
CID 98500
3-(4-methylbenzylidene)-2-benzofuran-1(3H)-one
CID 678302
Nsc28620
CID 231852
3,6-Dimethylphthalic anhydride
CID 21616
1,2-Naphthalenedicarboxylic anhydride
CID 21437
4,4'-(Hexafluoroisopropylidene)diphthalic anhydride
CID 70677

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione (CID 118399224) is 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione is O=C(C(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione?
The InChIKey is QLXWZTGEWCADGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6O8/c19-13(7-1-3-9-11(5-7)17(23)25-15(9)21)14(20)8-2-4-10-12(6-8)18(24)26-16(10)22/h1-6H.
What are the key properties of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione?
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione has a molecular weight of 350.24 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 118399224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).