5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H19ClN2O3 — CID 3733904

About 5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3733904) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3733904
• Molecular Formula: C24H19ClN2O3
• Molecular Weight: 418.88 g/mol
• Exact Mass: 418.11
• IUPAC Name: 5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CC12C(=O)N(c3ccc(Cl)cc3)C(=O)C1ON(c1ccccc1)C2c1ccccc1
• InChI: InChI=1S/C24H19ClN2O3/c1-24-20(16-8-4-2-5-9-16)27(19-10-6-3-7-11-19)30-21(24)22(28)26(23(24)29)18-14-12-17(25)13-15-18/h2-15,20-21H,1H3
• InChIKey: JMURSCATIIKWMK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.88
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3733904) is 5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC12C(=O)N(c3ccc(Cl)cc3)C(=O)C1ON(c1ccccc1)C2c1ccccc1.

What is the InChIKey of 5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is JMURSCATIIKWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-24-20(16-8-4-2-5-9-16)27(19-10-6-3-7-11-19)30-21(24)22(28)26(23(24)29)18-14-12-17(25)13-15-18/h2-15,20-21H,1H3.

What are the key properties of 5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 418.88 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3733904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).