3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione

C21H18O4 — CID 171342900

IUPAC3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESCc1ccc(COc2ccc3c(c2)C(=O)C(=O)C2=C3OCC2C)cc1
InChIInChI=1S/C21H18O4/c1-12-3-5-14(6-4-12)11-24-15-7-8-16-17(9-15)19(22)20(23)18-13(2)10-25-21(16)18/h3-9,13H,10-11H2,1-2H3
InChIKeyQHCDDZKNRKNPHU-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.72
Rot. Bonds3

About 3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione

3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (PubChem CID 171342900) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
PubChem CID171342900
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESCc1ccc(COc2ccc3c(c2)C(=O)C(=O)C2=C3OCC2C)cc1
InChIInChI=1S/C21H18O4/c1-12-3-5-14(6-4-12)11-24-15-7-8-16-17(9-15)19(22)20(23)18-13(2)10-25-21(16)18/h3-9,13H,10-11H2,1-2H3
InChIKeyQHCDDZKNRKNPHU-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.72
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-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (CID 171342900) is 3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is Cc1ccc(COc2ccc3c(c2)C(=O)C(=O)C2=C3OCC2C)cc1.
What is the InChIKey of 3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The InChIKey is QHCDDZKNRKNPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-12-3-5-14(6-4-12)11-24-15-7-8-16-17(9-15)19(22)20(23)18-13(2)10-25-21(16)18/h3-9,13H,10-11H2,1-2H3.
What are the key properties of 3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione has a molecular weight of 334.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4-methylphenyl)methoxy]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 171342900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).