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

C23H15Cl3N2O3 — CID 7896895

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

(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7896895) has the molecular formula C23H15Cl3N2O3 and a molecular weight of 473.74 g/mol. Its IUPAC name is (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 7896895
• Molecular Formula: C23H15Cl3N2O3
• Molecular Weight: 473.74 g/mol
• Exact Mass: 472.01
• IUPAC Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-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]2c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1
• InChI: InChI=1S/C23H15Cl3N2O3/c24-13-6-9-16(10-7-13)28-20(17-11-8-14(25)12-18(17)26)19-21(31-28)23(30)27(22(19)29)15-4-2-1-3-5-15/h1-12,19-21H/t19-,20+,21-/m1/s1
• InChIKey: LFKSTPLPVXVNTB-QHAWAJNXSA-N
• XLogP: 5.70
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.74
LogP ≤ 5	5.70
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 (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7896895) is (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-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]2c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1.

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

The InChIKey is LFKSTPLPVXVNTB-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H15Cl3N2O3/c24-13-6-9-16(10-7-13)28-20(17-11-8-14(25)12-18(17)26)19-21(31-28)23(30)27(22(19)29)15-4-2-1-3-5-15/h1-12,19-21H/t19-,20+,21-/m1/s1.

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

(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 473.74 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7896895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).