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

C27H17Cl2N3O5 — CID 98356315

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

(3S,3aR,6aR)-3-(2,4-dichlorophenyl)-5-naphthalen-2-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98356315) has the molecular formula C27H17Cl2N3O5 and a molecular weight of 534.36 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(2,4-dichlorophenyl)-5-naphthalen-2-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-(2,4-dichlorophenyl)-5-naphthalen-2-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98356315
• Molecular Formula: C27H17Cl2N3O5
• Molecular Weight: 534.36 g/mol
• Exact Mass: 533.05
• IUPAC Name: (3S,3aR,6aR)-3-(2,4-dichlorophenyl)-5-naphthalen-2-yl-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](c3ccc(Cl)cc3Cl)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccc2ccccc2c1
• InChI: InChI=1S/C27H17Cl2N3O5/c28-17-9-11-21(22(29)13-17)24-23-25(37-31(24)19-6-3-7-20(14-19)32(35)36)27(34)30(26(23)33)18-10-8-15-4-1-2-5-16(15)12-18/h1-14,23-25H/t23-,24-,25-/m1/s1
• InChIKey: WEYAEDVRPLAJQN-UBFVSLLYSA-N
• XLogP: 6.11
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.36
LogP ≤ 5	6.11
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,3aR,6aR)-3-(2,4-dichlorophenyl)-5-naphthalen-2-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-3-(2,4-dichlorophenyl)-5-naphthalen-2-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98356315) is (3S,3aR,6aR)-3-(2,4-dichlorophenyl)-5-naphthalen-2-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-3-(2,4-dichlorophenyl)-5-naphthalen-2-yl-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](c3ccc(Cl)cc3Cl)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccc2ccccc2c1.

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

The InChIKey is WEYAEDVRPLAJQN-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H17Cl2N3O5/c28-17-9-11-21(22(29)13-17)24-23-25(37-31(24)19-6-3-7-20(14-19)32(35)36)27(34)30(26(23)33)18-10-8-15-4-1-2-5-16(15)12-18/h1-14,23-25H/t23-,24-,25-/m1/s1.

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

(3S,3aR,6aR)-3-(2,4-dichlorophenyl)-5-naphthalen-2-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 534.36 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(2,4-dichlorophenyl)-5-naphthalen-2-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98356315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).