4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid

C18H8O10 — CID 90809057

IUPAC4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)OC(=O)c2cccc3c2C(=O)OC3=O)c(C(=O)O)c1
InChIInChI=1S/C18H8O10/c19-13(20)7-4-5-8(11(6-7)14(21)22)15(23)27-16(24)9-2-1-3-10-12(9)18(26)28-17(10)25/h1-6H,(H,19,20)(H,21,22)
InChIKeyQAEOZOQKAJWNMH-UHFFFAOYSA-N
MW384.25 g/mol
LogP1.39
Rot. Bonds4

About 4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid

4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid (PubChem CID 90809057) has the molecular formula C18H8O10 and a molecular weight of 384.25 g/mol. Its IUPAC name is 4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid
PubChem CID90809057
Molecular FormulaC18H8O10
Molecular Weight384.25 g/mol
Exact Mass384.01
IUPAC Name4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)OC(=O)c2cccc3c2C(=O)OC3=O)c(C(=O)O)c1
InChIInChI=1S/C18H8O10/c19-13(20)7-4-5-8(11(6-7)14(21)22)15(23)27-16(24)9-2-1-3-10-12(9)18(26)28-17(10)25/h1-6H,(H,19,20)(H,21,22)
InChIKeyQAEOZOQKAJWNMH-UHFFFAOYSA-N
XLogP1.39
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid (CID 90809057) is 4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(=O)OC(=O)c2cccc3c2C(=O)OC3=O)c(C(=O)O)c1.
What is the InChIKey of 4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid?
The InChIKey is QAEOZOQKAJWNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O10/c19-13(20)7-4-5-8(11(6-7)14(21)22)15(23)27-16(24)9-2-1-3-10-12(9)18(26)28-17(10)25/h1-6H,(H,19,20)(H,21,22).
What are the key properties of 4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid?
4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid has a molecular weight of 384.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 90809057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).