2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione

C21H20N2O3 — CID 69233426

IUPAC2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(C)(C)c1ccc2oc(CCN3C(=O)c4ccccc4C3=O)nc2c1
InChIInChI=1S/C21H20N2O3/c1-21(2,3)13-8-9-17-16(12-13)22-18(26-17)10-11-23-19(24)14-6-4-5-7-15(14)20(23)25/h4-9,12H,10-11H2,1-3H3
InChIKeyCXLLDKCTOBBXMX-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.96
Rot. Bonds3

About 2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione

2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 69233426) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione
PubChem CID69233426
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(C)(C)c1ccc2oc(CCN3C(=O)c4ccccc4C3=O)nc2c1
InChIInChI=1S/C21H20N2O3/c1-21(2,3)13-8-9-17-16(12-13)22-18(26-17)10-11-23-19(24)14-6-4-5-7-15(14)20(23)25/h4-9,12H,10-11H2,1-3H3
InChIKeyCXLLDKCTOBBXMX-UHFFFAOYSA-N
XLogP3.96
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]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-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione (CID 69233426) is 2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione is CC(C)(C)c1ccc2oc(CCN3C(=O)c4ccccc4C3=O)nc2c1.
What is the InChIKey of 2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is CXLLDKCTOBBXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-21(2,3)13-8-9-17-16(12-13)22-18(26-17)10-11-23-19(24)14-6-4-5-7-15(14)20(23)25/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione?
2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 348.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 69233426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).