2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione

C17H17NO3 — CID 155538416

IUPAC2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(C(C)(C)C)C3=O
InChIInChI=1S/C17H17NO3/c1-17(2,3)18-15(19)12-8-10-6-5-7-14(21-4)11(10)9-13(12)16(18)20/h5-9H,1-4H3
InChIKeyXGYAJWLZTQWLAY-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.24
Rot. Bonds1

About 2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione

2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione (PubChem CID 155538416) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione
PubChem CID155538416
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(C(C)(C)C)C3=O
InChIInChI=1S/C17H17NO3/c1-17(2,3)18-15(19)12-8-10-6-5-7-14(21-4)11(10)9-13(12)16(18)20/h5-9H,1-4H3
InChIKeyXGYAJWLZTQWLAY-UHFFFAOYSA-N
XLogP3.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione?
The IUPAC name of 2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione (CID 155538416) is 2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione is COc1cccc2cc3c(cc12)C(=O)N(C(C)(C)C)C3=O.
What is the InChIKey of 2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione?
The InChIKey is XGYAJWLZTQWLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-17(2,3)18-15(19)12-8-10-6-5-7-14(21-4)11(10)9-13(12)16(18)20/h5-9H,1-4H3.
What are the key properties of 2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione?
2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione has a molecular weight of 283.33 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methoxybenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 155538416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).