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

C23H14Cl2FN3O5 — CID 98359767

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

(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98359767) has the molecular formula C23H14Cl2FN3O5 and a molecular weight of 502.29 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98359767
• Molecular Formula: C23H14Cl2FN3O5
• Molecular Weight: 502.29 g/mol
• Exact Mass: 501.03
• IUPAC Name: (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1F
• InChI: InChI=1S/C23H14Cl2FN3O5/c24-12-8-9-15(16(25)10-12)20-19-21(34-28(20)13-4-3-5-14(11-13)29(32)33)23(31)27(22(19)30)18-7-2-1-6-17(18)26/h1-11,19-21H/t19-,20+,21-/m1/s1
• InChIKey: NSKVQDNPYBRCIR-QHAWAJNXSA-N
• XLogP: 5.09
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.29
LogP ≤ 5	5.09
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 (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98359767) is (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1F.

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

The InChIKey is NSKVQDNPYBRCIR-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H14Cl2FN3O5/c24-12-8-9-15(16(25)10-12)20-19-21(34-28(20)13-4-3-5-14(11-13)29(32)33)23(31)27(22(19)30)18-7-2-1-6-17(18)26/h1-11,19-21H/t19-,20+,21-/m1/s1.

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

(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 502.29 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98359767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).