2,5-diphenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H19F3N2O3 — CID 102195338

About 2,5-diphenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

2,5-diphenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 102195338) has the molecular formula C26H19F3N2O3 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2,5-diphenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 2,5-diphenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 102195338
• Molecular Formula: C26H19F3N2O3
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.13
• IUPAC Name: 2,5-diphenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1C2ON(c3ccccc3)C(/C=C/c3ccc(C(F)(F)F)cc3)C2C(=O)N1c1ccccc1
• InChI: InChI=1S/C26H19F3N2O3/c27-26(28,29)18-14-11-17(12-15-18)13-16-21-22-23(34-31(21)20-9-5-2-6-10-20)25(33)30(24(22)32)19-7-3-1-4-8-19/h1-16,21-23H/b16-13+
• InChIKey: KCSQYOHGOBKDMB-DTQAZKPQSA-N
• XLogP: 5.10
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	5.10
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 2,5-diphenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 2,5-diphenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 102195338) is 2,5-diphenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 2,5-diphenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(/C=C/c3ccc(C(F)(F)F)cc3)C2C(=O)N1c1ccccc1.

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

The InChIKey is KCSQYOHGOBKDMB-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H19F3N2O3/c27-26(28,29)18-14-11-17(12-15-18)13-16-21-22-23(34-31(21)20-9-5-2-6-10-20)25(33)30(24(22)32)19-7-3-1-4-8-19/h1-16,21-23H/b16-13+.

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

2,5-diphenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 464.44 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-diphenyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 102195338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).