2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

C23H22O12 — CID 88695752

About 2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (PubChem CID 88695752) has the molecular formula C23H22O12 and a molecular weight of 490.42 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
• PubChem CID: 88695752
• Molecular Formula: C23H22O12
• Molecular Weight: 490.42 g/mol
• Exact Mass: 490.11
• IUPAC Name: 2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
• SMILES: O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)c2ccccc21.OCCOCCOCCO
• InChI: InChI=1S/C9H4O5.C8H4O3.C6H14O4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;9-7-5-3-1-2-4-6(5)8(10)11-7;7-1-3-9-5-6-10-4-2-8/h1-3H,(H,10,11);1-4H;7-8H,1-6H2
• InChIKey: ANMDPENFBLRJDJ-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 182.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?

The IUPAC name of 2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (CID 88695752) is 2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.

What is the SMILES notation for 2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?

The canonical SMILES for 2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)c2ccccc21.OCCOCCOCCO.

What is the InChIKey of 2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?

The InChIKey is ANMDPENFBLRJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O5.C8H4O3.C6H14O4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;9-7-5-3-1-2-4-6(5)8(10)11-7;7-1-3-9-5-6-10-4-2-8/h1-3H,(H,10,11);1-4H;7-8H,1-6H2.

What are the key properties of 2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?

2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol has a molecular weight of 490.42 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is sourced from PubChem (CID 88695752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).