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

C24H18FN3O5 — CID 4526918

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

5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4526918) has the molecular formula C24H18FN3O5 and a molecular weight of 447.42 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 4526918
• Molecular Formula: C24H18FN3O5
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.12
• IUPAC Name: 5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(C2C3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C24H18FN3O5/c1-14-5-7-15(8-6-14)21-20-22(33-27(21)18-3-2-4-19(13-18)28(31)32)24(30)26(23(20)29)17-11-9-16(25)10-12-17/h2-13,20-22H,1H3
• InChIKey: UEWFDSYOPMVXMZ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	4.09
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)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4526918) is 5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(C2C3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is UEWFDSYOPMVXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O5/c1-14-5-7-15(8-6-14)21-20-22(33-27(21)18-3-2-4-19(13-18)28(31)32)24(30)26(23(20)29)17-11-9-16(25)10-12-17/h2-13,20-22H,1H3.

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

5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 447.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4526918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).