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

C23H23BrN2O3 — CID 5192018

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

3-(3-bromophenyl)-5-cyclohexyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 5192018) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-cyclohexyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-5-cyclohexyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 5192018
• Molecular Formula: C23H23BrN2O3
• Molecular Weight: 455.35 g/mol
• Exact Mass: 454.09
• IUPAC Name: 3-(3-bromophenyl)-5-cyclohexyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1C2ON(c3ccccc3)C(c3cccc(Br)c3)C2C(=O)N1C1CCCCC1
• InChI: InChI=1S/C23H23BrN2O3/c24-16-9-7-8-15(14-16)20-19-21(29-26(20)18-12-5-2-6-13-18)23(28)25(22(19)27)17-10-3-1-4-11-17/h2,5-9,12-14,17,19-21H,1,3-4,10-11H2
• InChIKey: GWRAILAUOUGXSQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.35
LogP ≤ 5	4.63
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-cyclohexyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(3-bromophenyl)-5-cyclohexyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 5192018) is 3-(3-bromophenyl)-5-cyclohexyl-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-cyclohexyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 3-(3-bromophenyl)-5-cyclohexyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(c3cccc(Br)c3)C2C(=O)N1C1CCCCC1.

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

The InChIKey is GWRAILAUOUGXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c24-16-9-7-8-15(14-16)20-19-21(29-26(20)18-12-5-2-6-13-18)23(28)25(22(19)27)17-10-3-1-4-11-17/h2,5-9,12-14,17,19-21H,1,3-4,10-11H2.

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

3-(3-bromophenyl)-5-cyclohexyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 455.35 g/mol, XLogP of 4.63, 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-cyclohexyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 5192018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).