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

C27H16Cl3N3O6 — CID 98381995

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

(3S,3aR,6aR)-5-(4-chlorophenyl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98381995) has the molecular formula C27H16Cl3N3O6 and a molecular weight of 584.80 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(4-chlorophenyl)-3-[5-(3,4-dichlorophenyl)furan-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)-5-(4-chlorophenyl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98381995
• Molecular Formula: C27H16Cl3N3O6
• Molecular Weight: 584.80 g/mol
• Exact Mass: 583.01
• IUPAC Name: (3S,3aR,6aR)-5-(4-chlorophenyl)-3-[5-(3,4-dichlorophenyl)furan-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(-c4ccc(Cl)c(Cl)c4)o3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H16Cl3N3O6/c28-15-5-7-16(8-6-15)31-26(34)23-24(22-11-10-21(38-22)14-4-9-19(29)20(30)12-14)32(39-25(23)27(31)35)17-2-1-3-18(13-17)33(36)37/h1-13,23-25H/t23-,24-,25-/m1/s1
• InChIKey: BFUMWFUBEKUPJU-UBFVSLLYSA-N
• XLogP: 6.87
• TPSA: 106.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.80
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-5-(4-chlorophenyl)-3-[5-(3,4-dichlorophenyl)furan-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)-5-(4-chlorophenyl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98381995) is (3S,3aR,6aR)-5-(4-chlorophenyl)-3-[5-(3,4-dichlorophenyl)furan-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)-5-(4-chlorophenyl)-3-[5-(3,4-dichlorophenyl)furan-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)-5-(4-chlorophenyl)-3-[5-(3,4-dichlorophenyl)furan-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(-c4ccc(Cl)c(Cl)c4)o3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is BFUMWFUBEKUPJU-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H16Cl3N3O6/c28-15-5-7-16(8-6-15)31-26(34)23-24(22-11-10-21(38-22)14-4-9-19(29)20(30)12-14)32(39-25(23)27(31)35)17-2-1-3-18(13-17)33(36)37/h1-13,23-25H/t23-,24-,25-/m1/s1.

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

(3S,3aR,6aR)-5-(4-chlorophenyl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 584.80 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(4-chlorophenyl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98381995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).