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

C25H18ClN3O5 — CID 15856015

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

(3S,3aS,6aR)-2-(4-chlorophenyl)-3-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 15856015) has the molecular formula C25H18ClN3O5 and a molecular weight of 475.89 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-chlorophenyl)-3-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-(4-chlorophenyl)-3-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 15856015
• Molecular Formula: C25H18ClN3O5
• Molecular Weight: 475.89 g/mol
• Exact Mass: 475.09
• IUPAC Name: (3S,3aS,6aR)-2-(4-chlorophenyl)-3-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2/C=C/c2ccccc2[N+](=O)[O-])C(=O)N1c1ccccc1
• InChI: InChI=1S/C25H18ClN3O5/c26-17-11-13-19(14-12-17)28-21(15-10-16-6-4-5-9-20(16)29(32)33)22-23(34-28)25(31)27(24(22)30)18-7-2-1-3-8-18/h1-15,21-23H/b15-10+/t21-,22-,23+/m0/s1
• InChIKey: MGLKARFNFZOMID-OBSHBMASSA-N
• XLogP: 4.64
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.89
LogP ≤ 5	4.64
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 (3S,3aS,6aR)-2-(4-chlorophenyl)-3-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aR)-2-(4-chlorophenyl)-3-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 15856015) is (3S,3aS,6aR)-2-(4-chlorophenyl)-3-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aR)-2-(4-chlorophenyl)-3-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2/C=C/c2ccccc2[N+](=O)[O-])C(=O)N1c1ccccc1.

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

The InChIKey is MGLKARFNFZOMID-OBSHBMASSA-N. The full InChI is InChI=1S/C25H18ClN3O5/c26-17-11-13-19(14-12-17)28-21(15-10-16-6-4-5-9-20(16)29(32)33)22-23(34-28)25(31)27(24(22)30)18-7-2-1-3-8-18/h1-15,21-23H/b15-10+/t21-,22-,23+/m0/s1.

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

(3S,3aS,6aR)-2-(4-chlorophenyl)-3-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 475.89 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-(4-chlorophenyl)-3-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 15856015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).