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

C29H19Cl2N3O5 — CID 3622263

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

5-(3,4-dichlorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3622263) has the molecular formula C29H19Cl2N3O5 and a molecular weight of 560.39 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3622263
• Molecular Formula: C29H19Cl2N3O5
• Molecular Weight: 560.39 g/mol
• Exact Mass: 559.07
• IUPAC Name: 5-(3,4-dichlorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1C2ON(c3ccccc3)C(c3ccccc3)C2(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H19Cl2N3O5/c30-23-16-15-22(17-24(23)31)32-27(35)26-29(28(32)36,19-11-13-21(14-12-19)34(37)38)25(18-7-3-1-4-8-18)33(39-26)20-9-5-2-6-10-20/h1-17,25-26H
• InChIKey: LCXJHANLTNPIOQ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.39
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(3,4-dichlorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3622263) is 5-(3,4-dichlorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 5-(3,4-dichlorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(c3ccccc3)C2(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is LCXJHANLTNPIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2N3O5/c30-23-16-15-22(17-24(23)31)32-27(35)26-29(28(32)36,19-11-13-21(14-12-19)34(37)38)25(18-7-3-1-4-8-18)33(39-26)20-9-5-2-6-10-20/h1-17,25-26H.

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

5-(3,4-dichlorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 560.39 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3622263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).