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

C25H18Cl2N2O3 — CID 139217971

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

(3aS,6aR)-5-(4-chlorophenyl)-3-[(E)-2-(3-chlorophenyl)ethenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 139217971) has the molecular formula C25H18Cl2N2O3 and a molecular weight of 465.34 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-chlorophenyl)-3-[(E)-2-(3-chlorophenyl)ethenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-5-(4-chlorophenyl)-3-[(E)-2-(3-chlorophenyl)ethenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 139217971
• Molecular Formula: C25H18Cl2N2O3
• Molecular Weight: 465.34 g/mol
• Exact Mass: 464.07
• IUPAC Name: (3aS,6aR)-5-(4-chlorophenyl)-3-[(E)-2-(3-chlorophenyl)ethenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2ON(c3ccccc3)C(/C=C/c3cccc(Cl)c3)[C@@H]2C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H18Cl2N2O3/c26-17-10-12-19(13-11-17)28-24(30)22-21(14-9-16-5-4-6-18(27)15-16)29(32-23(22)25(28)31)20-7-2-1-3-8-20/h1-15,21-23H/b14-9+/t21?,22-,23+/m0/s1
• InChIKey: HEDJCXRDDYBTKR-IOJDSTKHSA-N
• XLogP: 5.39
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.34
LogP ≤ 5	5.39
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 (3aS,6aR)-5-(4-chlorophenyl)-3-[(E)-2-(3-chlorophenyl)ethenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3aS,6aR)-5-(4-chlorophenyl)-3-[(E)-2-(3-chlorophenyl)ethenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 139217971) is (3aS,6aR)-5-(4-chlorophenyl)-3-[(E)-2-(3-chlorophenyl)ethenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3aS,6aR)-5-(4-chlorophenyl)-3-[(E)-2-(3-chlorophenyl)ethenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2ON(c3ccccc3)C(/C=C/c3cccc(Cl)c3)[C@@H]2C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is HEDJCXRDDYBTKR-IOJDSTKHSA-N. The full InChI is InChI=1S/C25H18Cl2N2O3/c26-17-10-12-19(13-11-17)28-24(30)22-21(14-9-16-5-4-6-18(27)15-16)29(32-23(22)25(28)31)20-7-2-1-3-8-20/h1-15,21-23H/b14-9+/t21?,22-,23+/m0/s1.

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

(3aS,6aR)-5-(4-chlorophenyl)-3-[(E)-2-(3-chlorophenyl)ethenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 465.34 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-(4-chlorophenyl)-3-[(E)-2-(3-chlorophenyl)ethenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 139217971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).