3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione

C15H10O4 — CID 879233

IUPAC3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H10O4/c1-7(16)11-8(2)19-15-12(11)13(17)9-5-3-4-6-10(9)14(15)18/h3-6H,1-2H3
InChIKeyWFPANMVZXCWYIG-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.57
Rot. Bonds1

About 3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione

3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione (PubChem CID 879233) has the molecular formula C15H10O4 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione
PubChem CID879233
Molecular FormulaC15H10O4
Molecular Weight254.24 g/mol
Exact Mass254.06
IUPAC Name3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H10O4/c1-7(16)11-8(2)19-15-12(11)13(17)9-5-3-4-6-10(9)14(15)18/h3-6H,1-2H3
InChIKeyWFPANMVZXCWYIG-UHFFFAOYSA-N
XLogP2.57
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione (CID 879233) is 3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione is CC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione?
The InChIKey is WFPANMVZXCWYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O4/c1-7(16)11-8(2)19-15-12(11)13(17)9-5-3-4-6-10(9)14(15)18/h3-6H,1-2H3.
What are the key properties of 3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione?
3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione has a molecular weight of 254.24 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methylbenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 879233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).