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

C25H21BrN2O3 — CID 3618325

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

3-(3-bromophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3618325) has the molecular formula C25H21BrN2O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3618325
• Molecular Formula: C25H21BrN2O3
• Molecular Weight: 477.36 g/mol
• Exact Mass: 476.07
• IUPAC Name: 3-(3-bromophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4cccc(Br)c4)C3C2=O)cc1C
• InChI: InChI=1S/C25H21BrN2O3/c1-15-11-12-20(13-16(15)2)27-24(29)21-22(17-7-6-8-18(26)14-17)28(31-23(21)25(27)30)19-9-4-3-5-10-19/h3-14,21-23H,1-2H3
• InChIKey: IJCJEADAFLTSRG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.36
LogP ≤ 5	5.12
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-bromophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(3-bromophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3618325) is 3-(3-bromophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 3-(3-bromophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4cccc(Br)c4)C3C2=O)cc1C.

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

The InChIKey is IJCJEADAFLTSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O3/c1-15-11-12-20(13-16(15)2)27-24(29)21-22(17-7-6-8-18(26)14-17)28(31-23(21)25(27)30)19-9-4-3-5-10-19/h3-14,21-23H,1-2H3.

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

3-(3-bromophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 477.36 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3618325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).