5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H16BrClN2O3 — CID 3436638

About 5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3436638) has the molecular formula C23H16BrClN2O3 and a molecular weight of 483.75 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3436638
• Molecular Formula: C23H16BrClN2O3
• Molecular Weight: 483.75 g/mol
• Exact Mass: 482.00
• IUPAC Name: 5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1C2ON(c3ccccc3)C(c3cccc(Cl)c3)C2C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C23H16BrClN2O3/c24-15-9-11-17(12-10-15)26-22(28)19-20(14-5-4-6-16(25)13-14)27(30-21(19)23(26)29)18-7-2-1-3-8-18/h1-13,19-21H
• InChIKey: DXAKBAZQJKEEPE-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.75
LogP ≤ 5	5.15
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-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3436638) is 5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(c3cccc(Cl)c3)C2C(=O)N1c1ccc(Br)cc1.

What is the InChIKey of 5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is DXAKBAZQJKEEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN2O3/c24-15-9-11-17(12-10-15)26-22(28)19-20(14-5-4-6-16(25)13-14)27(30-21(19)23(26)29)18-7-2-1-3-8-18/h1-13,19-21H.

What are the key properties of 5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 483.75 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3436638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).