5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid

C16H8O8 — CID 101232530

IUPAC5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Oc2ccc3c(c2)C(=O)OC3=O)cc(C(=O)O)c1
InChIInChI=1S/C16H8O8/c17-13(18)7-3-8(14(19)20)5-10(4-7)23-9-1-2-11-12(6-9)16(22)24-15(11)21/h1-6H,(H,17,18)(H,19,20)
InChIKeySOFVVDIANSKLGZ-UHFFFAOYSA-N
MW328.23 g/mol
LogP2.19
Rot. Bonds4

About 5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid

5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid (PubChem CID 101232530) has the molecular formula C16H8O8 and a molecular weight of 328.23 g/mol. Its IUPAC name is 5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid
PubChem CID101232530
Molecular FormulaC16H8O8
Molecular Weight328.23 g/mol
Exact Mass328.02
IUPAC Name5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Oc2ccc3c(c2)C(=O)OC3=O)cc(C(=O)O)c1
InChIInChI=1S/C16H8O8/c17-13(18)7-3-8(14(19)20)5-10(4-7)23-9-1-2-11-12(6-9)16(22)24-15(11)21/h1-6H,(H,17,18)(H,19,20)
InChIKeySOFVVDIANSKLGZ-UHFFFAOYSA-N
XLogP2.19
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 52.19
H-Bond Donors ≤ 52
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-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid (CID 101232530) is 5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(Oc2ccc3c(c2)C(=O)OC3=O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid?
The InChIKey is SOFVVDIANSKLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O8/c17-13(18)7-3-8(14(19)20)5-10(4-7)23-9-1-2-11-12(6-9)16(22)24-15(11)21/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid?
5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid has a molecular weight of 328.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101232530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).