(3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H21F3N2O5 — CID 51457823

About (3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51457823) has the molecular formula C26H21F3N2O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51457823
• Molecular Formula: C26H21F3N2O5
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.14
• IUPAC Name: (3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(OC(F)(F)F)cc3)C2=O)cc1
• InChI: InChI=1S/C26H21F3N2O5/c1-2-34-19-14-10-17(11-15-19)30-24(32)21-22(16-8-12-20(13-9-16)35-26(27,28)29)31(36-23(21)25(30)33)18-6-4-3-5-7-18/h3-15,21-23H,2H2,1H3/t21-,22+,23-/m0/s1
• InChIKey: CPVCJMVMLUVMEX-ZRBLBEILSA-N
• XLogP: 5.03
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51457823) is (3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(OC(F)(F)F)cc3)C2=O)cc1.

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

The InChIKey is CPVCJMVMLUVMEX-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H21F3N2O5/c1-2-34-19-14-10-17(11-15-19)30-24(32)21-22(16-8-12-20(13-9-16)35-26(27,28)29)31(36-23(21)25(30)33)18-6-4-3-5-7-18/h3-15,21-23H,2H2,1H3/t21-,22+,23-/m0/s1.

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

(3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 498.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51457823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).