2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione

C14H7ClO5 — CID 134544093

IUPAC2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)c1cc2c(o1)C(=O)c1cc(Cl)cc(O)c1C2=O
InChIInChI=1S/C14H7ClO5/c1-5(16)10-4-8-12(18)11-7(13(19)14(8)20-10)2-6(15)3-9(11)17/h2-4,17H,1H3
InChIKeyKMYUDMRSISNLLK-UHFFFAOYSA-N
MW290.66 g/mol
LogP2.62
Rot. Bonds1

About 2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione

2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione (PubChem CID 134544093) has the molecular formula C14H7ClO5 and a molecular weight of 290.66 g/mol. Its IUPAC name is 2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione
PubChem CID134544093
Molecular FormulaC14H7ClO5
Molecular Weight290.66 g/mol
Exact Mass290.00
IUPAC Name2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)c1cc2c(o1)C(=O)c1cc(Cl)cc(O)c1C2=O
InChIInChI=1S/C14H7ClO5/c1-5(16)10-4-8-12(18)11-7(13(19)14(8)20-10)2-6(15)3-9(11)17/h2-4,17H,1H3
InChIKeyKMYUDMRSISNLLK-UHFFFAOYSA-N
XLogP2.62
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.66
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione (CID 134544093) is 2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione is CC(=O)c1cc2c(o1)C(=O)c1cc(Cl)cc(O)c1C2=O.
What is the InChIKey of 2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione?
The InChIKey is KMYUDMRSISNLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClO5/c1-5(16)10-4-8-12(18)11-7(13(19)14(8)20-10)2-6(15)3-9(11)17/h2-4,17H,1H3.
What are the key properties of 2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione?
2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione has a molecular weight of 290.66 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 134544093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).