3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione

C20H12O4 — CID 3816369

IUPAC3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione
SMILESCc1oc2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H12O4/c1-11-15(17(21)12-7-3-2-4-8-12)16-19(23)18(22)13-9-5-6-10-14(13)20(16)24-11/h2-10H,1H3
InChIKeyXEMFSKXFWNHKIS-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.87
Rot. Bonds2

About 3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione

3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione (PubChem CID 3816369) has the molecular formula C20H12O4 and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione
PubChem CID3816369
Molecular FormulaC20H12O4
Molecular Weight316.31 g/mol
Exact Mass316.07
IUPAC Name3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione
SMILESCc1oc2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H12O4/c1-11-15(17(21)12-7-3-2-4-8-12)16-19(23)18(22)13-9-5-6-10-14(13)20(16)24-11/h2-10H,1H3
InChIKeyXEMFSKXFWNHKIS-UHFFFAOYSA-N
XLogP3.87
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione (CID 3816369) is 3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione is Cc1oc2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione?
The InChIKey is XEMFSKXFWNHKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O4/c1-11-15(17(21)12-7-3-2-4-8-12)16-19(23)18(22)13-9-5-6-10-14(13)20(16)24-11/h2-10H,1H3.
What are the key properties of 3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione?
3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione has a molecular weight of 316.31 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-methylbenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 3816369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).