2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid

C17H10O6 — CID 146758850

IUPAC2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid
SMILESCC(=O)c1cc(-c2cccc3c2C(=O)OC3=O)ccc1C(=O)O
InChIInChI=1S/C17H10O6/c1-8(18)13-7-9(5-6-11(13)15(19)20)10-3-2-4-12-14(10)17(22)23-16(12)21/h2-7H,1H3,(H,19,20)
InChIKeyRPACNRZPCDXARI-UHFFFAOYSA-N
MW310.26 g/mol
LogP2.57
Rot. Bonds3

About 2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid

2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid (PubChem CID 146758850) has the molecular formula C17H10O6 and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid.

Molecular Properties

Compound Name2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid
PubChem CID146758850
Molecular FormulaC17H10O6
Molecular Weight310.26 g/mol
Exact Mass310.05
IUPAC Name2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid
SMILESCC(=O)c1cc(-c2cccc3c2C(=O)OC3=O)ccc1C(=O)O
InChIInChI=1S/C17H10O6/c1-8(18)13-7-9(5-6-11(13)15(19)20)10-3-2-4-12-14(10)17(22)23-16(12)21/h2-7H,1H3,(H,19,20)
InChIKeyRPACNRZPCDXARI-UHFFFAOYSA-N
XLogP2.57
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid?
The IUPAC name of 2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid (CID 146758850) is 2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid.
What is the SMILES notation for 2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid?
The canonical SMILES for 2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid is CC(=O)c1cc(-c2cccc3c2C(=O)OC3=O)ccc1C(=O)O.
What is the InChIKey of 2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid?
The InChIKey is RPACNRZPCDXARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O6/c1-8(18)13-7-9(5-6-11(13)15(19)20)10-3-2-4-12-14(10)17(22)23-16(12)21/h2-7H,1H3,(H,19,20).
What are the key properties of 2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid?
2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid has a molecular weight of 310.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid is sourced from PubChem (CID 146758850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).