5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione

C22H14N2O3 — CID 2204236

IUPAC5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H14N2O3/c25-21-16-11-10-15(20-23-18-8-4-5-9-19(18)27-20)12-17(16)22(26)24(21)13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyHHTBQVDGZDWPBJ-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.29
Rot. Bonds3

About 5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione

5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione (PubChem CID 2204236) has the molecular formula C22H14N2O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione
PubChem CID2204236
Molecular FormulaC22H14N2O3
Molecular Weight354.37 g/mol
Exact Mass354.10
IUPAC Name5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H14N2O3/c25-21-16-11-10-15(20-23-18-8-4-5-9-19(18)27-20)12-17(16)22(26)24(21)13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyHHTBQVDGZDWPBJ-UHFFFAOYSA-N
XLogP4.29
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-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 5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione?
The IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione (CID 2204236) is 5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione.
What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione?
The canonical SMILES for 5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione is O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione?
The InChIKey is HHTBQVDGZDWPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3/c25-21-16-11-10-15(20-23-18-8-4-5-9-19(18)27-20)12-17(16)22(26)24(21)13-14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione?
5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione has a molecular weight of 354.37 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione is sourced from PubChem (CID 2204236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).