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

C25H20Cl2N2O4 — CID 100885821

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

(3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100885821) has the molecular formula C25H20Cl2N2O4 and a molecular weight of 483.35 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 100885821
• Molecular Formula: C25H20Cl2N2O4
• Molecular Weight: 483.35 g/mol
• Exact Mass: 482.08
• IUPAC Name: (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C1=O
• InChI: InChI=1S/C25H20Cl2N2O4/c1-2-32-20-11-7-6-10-19(20)28-24(30)21-22(17-13-12-15(26)14-18(17)27)29(33-23(21)25(28)31)16-8-4-3-5-9-16/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: ILMPGOMHZRFJFW-YTFSRNRJSA-N
• XLogP: 5.44
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.35
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100885821) is (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C1=O.

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

The InChIKey is ILMPGOMHZRFJFW-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H20Cl2N2O4/c1-2-32-20-11-7-6-10-19(20)28-24(30)21-22(17-13-12-15(26)14-18(17)27)29(33-23(21)25(28)31)16-8-4-3-5-9-16/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m0/s1.

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

(3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 483.35 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100885821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).