5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione

C27H24N2O4 — CID 17359528

IUPAC5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione
SMILESCCOc1ccccc1N1C(=O)c2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2C1=O
InChIInChI=1S/C27H24N2O4/c1-5-32-23-9-7-6-8-21(23)29-25(30)18-12-10-16(14-19(18)26(29)31)24-28-20-15-17(27(2,3)4)11-13-22(20)33-24/h6-15H,5H2,1-4H3
InChIKeyOITDMZZWLVOPSP-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.99
Rot. Bonds4

About 5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione

5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione (PubChem CID 17359528) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione
PubChem CID17359528
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione
SMILESCCOc1ccccc1N1C(=O)c2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2C1=O
InChIInChI=1S/C27H24N2O4/c1-5-32-23-9-7-6-8-21(23)29-25(30)18-12-10-16(14-19(18)26(29)31)24-28-20-15-17(27(2,3)4)11-13-22(20)33-24/h6-15H,5H2,1-4H3
InChIKeyOITDMZZWLVOPSP-UHFFFAOYSA-N
XLogP5.99
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)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

Related Compounds

2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione
CID 17359523
2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione
CID 168517054
5-tert-butyl-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 18381170
5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione
CID 3900436
2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 17362717
4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline
CID 67333199
5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 46085757
2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione
CID 69233426
2-(2,4-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1366000
2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168518766
(3E)-6-(1,3-benzoxazol-2-yl)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 11639542
5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione
CID 2204236

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione?
The IUPAC name of 5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione (CID 17359528) is 5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione is CCOc1ccccc1N1C(=O)c2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2C1=O.
What is the InChIKey of 5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione?
The InChIKey is OITDMZZWLVOPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-5-32-23-9-7-6-8-21(23)29-25(30)18-12-10-16(14-19(18)26(29)31)24-28-20-15-17(27(2,3)4)11-13-22(20)33-24/h6-15H,5H2,1-4H3.
What are the key properties of 5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione?
5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione has a molecular weight of 440.50 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 17359528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).