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

C23H15BrClFN2O3 — CID 5039274

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

3-(3-bromo-4-fluorophenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 5039274) has the molecular formula C23H15BrClFN2O3 and a molecular weight of 501.74 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(3-bromo-4-fluorophenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 5039274
• Molecular Formula: C23H15BrClFN2O3
• Molecular Weight: 501.74 g/mol
• Exact Mass: 499.99
• IUPAC Name: 3-(3-bromo-4-fluorophenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1C2ON(c3ccccc3)C(c3ccc(F)c(Br)c3)C2C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C23H15BrClFN2O3/c24-17-11-13(9-10-18(17)26)20-19-21(31-28(20)15-6-2-1-3-7-15)23(30)27(22(19)29)16-8-4-5-14(25)12-16/h1-12,19-21H
• InChIKey: HEMZGEPJUBCQCC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.74
LogP ≤ 5	5.29
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 3-(3-bromo-4-fluorophenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(3-bromo-4-fluorophenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 5039274) is 3-(3-bromo-4-fluorophenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(c3ccc(F)c(Br)c3)C2C(=O)N1c1cccc(Cl)c1.

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

The InChIKey is HEMZGEPJUBCQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClFN2O3/c24-17-11-13(9-10-18(17)26)20-19-21(31-28(20)15-6-2-1-3-7-15)23(30)27(22(19)29)16-8-4-5-14(25)12-16/h1-12,19-21H.

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

3-(3-bromo-4-fluorophenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 501.74 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-4-fluorophenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 5039274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).