2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione

C28H19N3O3 — CID 168735729

About 2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione

2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione (PubChem CID 168735729) has the molecular formula C28H19N3O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione
• PubChem CID: 168735729
• Molecular Formula: C28H19N3O3
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.14
• IUPAC Name: 2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione
• SMILES: Cc1cc2c(cc1C)C(=O)C(=Cc1nc3oc(-c4ccccc4)nc3n1-c1ccccc1)C2=O
• InChI: InChI=1S/C28H19N3O3/c1-16-13-20-21(14-17(16)2)25(33)22(24(20)32)15-23-29-28-26(31(23)19-11-7-4-8-12-19)30-27(34-28)18-9-5-3-6-10-18/h3-15H,1-2H3
• InChIKey: MDQADNXRWVPOAZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 77.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione?

The IUPAC name of 2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione (CID 168735729) is 2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione.

What is the SMILES notation for 2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione?

The canonical SMILES for 2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione is Cc1cc2c(cc1C)C(=O)C(=Cc1nc3oc(-c4ccccc4)nc3n1-c1ccccc1)C2=O.

What is the InChIKey of 2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione?

The InChIKey is MDQADNXRWVPOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O3/c1-16-13-20-21(14-17(16)2)25(33)22(24(20)32)15-23-29-28-26(31(23)19-11-7-4-8-12-19)30-27(34-28)18-9-5-3-6-10-18/h3-15H,1-2H3.

What are the key properties of 2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione?

2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione has a molecular weight of 445.48 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-5,6-dimethylindene-1,3-dione is sourced from PubChem (CID 168735729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).