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

C23H22O12 — CID 88695752

IUPAC2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESO=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)c2ccccc21.OCCOCCOCCO
InChIInChI=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
InChIKeyANMDPENFBLRJDJ-UHFFFAOYSA-N
MW490.42 g/mol
LogP0.70
Rot. Bonds8

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 Name2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
PubChem CID88695752
Molecular FormulaC23H22O12
Molecular Weight490.42 g/mol
Exact Mass490.11
IUPAC Name2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESO=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)c2ccccc21.OCCOCCOCCO
InChIInChI=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
InChIKeyANMDPENFBLRJDJ-UHFFFAOYSA-N
XLogP0.70
TPSA182.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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).