2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione

C16H12O6 — CID 11098601

IUPAC2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione
SMILESCOc1ccc2c(c1OC)C(=O)c1oc(C(C)=O)cc1C2=O
InChIInChI=1S/C16H12O6/c1-7(17)11-6-9-13(18)8-4-5-10(20-2)16(21-3)12(8)14(19)15(9)22-11/h4-6H,1-3H3
InChIKeyKVXCWSDWGOWJSF-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.27
Rot. Bonds3

About 2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione

2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione (PubChem CID 11098601) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione
PubChem CID11098601
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione
SMILESCOc1ccc2c(c1OC)C(=O)c1oc(C(C)=O)cc1C2=O
InChIInChI=1S/C16H12O6/c1-7(17)11-6-9-13(18)8-4-5-10(20-2)16(21-3)12(8)14(19)15(9)22-11/h4-6H,1-3H3
InChIKeyKVXCWSDWGOWJSF-UHFFFAOYSA-N
XLogP2.27
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione (CID 11098601) is 2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione is COc1ccc2c(c1OC)C(=O)c1oc(C(C)=O)cc1C2=O.
What is the InChIKey of 2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione?
The InChIKey is KVXCWSDWGOWJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c1-7(17)11-6-9-13(18)8-4-5-10(20-2)16(21-3)12(8)14(19)15(9)22-11/h4-6H,1-3H3.
What are the key properties of 2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione?
2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione has a molecular weight of 300.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7,8-dimethoxybenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 11098601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).