5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione

C21H17NO3 — CID 155552666

IUPAC5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(Cc1ccc(C)cc1)C3=O
InChIInChI=1S/C21H17NO3/c1-13-6-8-14(9-7-13)12-22-20(23)17-10-15-4-3-5-19(25-2)16(15)11-18(17)21(22)24/h3-11H,12H2,1-2H3
InChIKeyNZHRYRHOWCOJTN-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.95
Rot. Bonds3

About 5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione

5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione (PubChem CID 155552666) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione
PubChem CID155552666
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(Cc1ccc(C)cc1)C3=O
InChIInChI=1S/C21H17NO3/c1-13-6-8-14(9-7-13)12-22-20(23)17-10-15-4-3-5-19(25-2)16(15)11-18(17)21(22)24/h3-11H,12H2,1-2H3
InChIKeyNZHRYRHOWCOJTN-UHFFFAOYSA-N
XLogP3.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione?
The IUPAC name of 5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione (CID 155552666) is 5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione?
The canonical SMILES for 5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione is COc1cccc2cc3c(cc12)C(=O)N(Cc1ccc(C)cc1)C3=O.
What is the InChIKey of 5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione?
The InChIKey is NZHRYRHOWCOJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-13-6-8-14(9-7-13)12-22-20(23)17-10-15-4-3-5-19(25-2)16(15)11-18(17)21(22)24/h3-11H,12H2,1-2H3.
What are the key properties of 5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione?
5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione has a molecular weight of 331.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-methylphenyl)methyl]benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 155552666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).