2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione

C21H14O4 — CID 3696529

IUPAC2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione
SMILESCc1ccc(C(=O)c2c(C)oc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C21H14O4/c1-11-7-9-13(10-8-11)18(22)16-12(2)25-21-15-6-4-3-5-14(15)19(23)20(24)17(16)21/h3-10H,1-2H3
InChIKeyLYTUULBNMPEELR-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.17
Rot. Bonds2

About 2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione

2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione (PubChem CID 3696529) has the molecular formula C21H14O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione
PubChem CID3696529
Molecular FormulaC21H14O4
Molecular Weight330.34 g/mol
Exact Mass330.09
IUPAC Name2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione
SMILESCc1ccc(C(=O)c2c(C)oc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C21H14O4/c1-11-7-9-13(10-8-11)18(22)16-12(2)25-21-15-6-4-3-5-14(15)19(23)20(24)17(16)21/h3-10H,1-2H3
InChIKeyLYTUULBNMPEELR-UHFFFAOYSA-N
XLogP4.17
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.17
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 2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione (CID 3696529) is 2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione is Cc1ccc(C(=O)c2c(C)oc3c2C(=O)C(=O)c2ccccc2-3)cc1.
What is the InChIKey of 2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione?
The InChIKey is LYTUULBNMPEELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O4/c1-11-7-9-13(10-8-11)18(22)16-12(2)25-21-15-6-4-3-5-14(15)19(23)20(24)17(16)21/h3-10H,1-2H3.
What are the key properties of 2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione?
2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione has a molecular weight of 330.34 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylbenzoyl)benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 3696529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).