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

C23H15Cl2FN2O3 — CID 2021002

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

(3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2021002) has the molecular formula C23H15Cl2FN2O3 and a molecular weight of 457.29 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 2021002
• Molecular Formula: C23H15Cl2FN2O3
• Molecular Weight: 457.29 g/mol
• Exact Mass: 456.04
• IUPAC Name: (3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H15Cl2FN2O3/c24-14-8-11-18(17(25)12-14)27-22(29)19-20(13-6-9-15(26)10-7-13)28(31-21(19)23(27)30)16-4-2-1-3-5-16/h1-12,19-21H/t19-,20+,21+/m0/s1
• InChIKey: ARTLOQKLSBNWJP-PWRODBHTSA-N
• XLogP: 5.18
• 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	457.29
LogP ≤ 5	5.18
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 (3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2021002) is (3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-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)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1Cl.

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

The InChIKey is ARTLOQKLSBNWJP-PWRODBHTSA-N. The full InChI is InChI=1S/C23H15Cl2FN2O3/c24-14-8-11-18(17(25)12-14)27-22(29)19-20(13-6-9-15(26)10-7-13)28(31-21(19)23(27)30)16-4-2-1-3-5-16/h1-12,19-21H/t19-,20+,21+/m0/s1.

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

(3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 457.29 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2021002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).