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

C29H20FN3O5 — CID 3418660

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

5-(4-fluorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3418660) has the molecular formula C29H20FN3O5 and a molecular weight of 509.49 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3418660
• Molecular Formula: C29H20FN3O5
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.14
• IUPAC Name: 5-(4-fluorophenyl)-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(F)cc1
• InChI: InChI=1S/C29H20FN3O5/c30-21-13-17-22(18-14-21)31-27(34)26-29(28(31)35,20-11-15-24(16-12-20)33(36)37)25(19-7-3-1-4-8-19)32(38-26)23-9-5-2-6-10-23/h1-18,25-26H
• InChIKey: WHDFYGFWWFTRDU-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	5.11
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-(4-fluorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 5-(4-fluorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3418660) is 5-(4-fluorophenyl)-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-(4-fluorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 5-(4-fluorophenyl)-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(F)cc1.

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

The InChIKey is WHDFYGFWWFTRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN3O5/c30-21-13-17-22(18-14-21)31-27(34)26-29(28(31)35,20-11-15-24(16-12-20)33(36)37)25(19-7-3-1-4-8-19)32(38-26)23-9-5-2-6-10-23/h1-18,25-26H.

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

5-(4-fluorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 509.49 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3418660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).