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

C27H17Cl2N3O6 — CID 100824532

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

(3R,3aS,6aR)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100824532) has the molecular formula C27H17Cl2N3O6 and a molecular weight of 550.35 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aR)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 100824532
• Molecular Formula: C27H17Cl2N3O6
• Molecular Weight: 550.35 g/mol
• Exact Mass: 549.05
• IUPAC Name: (3R,3aS,6aR)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H17Cl2N3O6/c28-15-6-8-16(9-7-15)30-26(33)23-24(31(38-25(23)27(30)34)17-4-2-1-3-5-17)22-13-12-21(37-22)19-11-10-18(32(35)36)14-20(19)29/h1-14,23-25H/t23-,24-,25+/m0/s1
• InChIKey: VFDJNELIPCLBFQ-CCDWMCETSA-N
• XLogP: 6.21
• TPSA: 106.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.35
LogP ≤ 5	6.21
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 (3R,3aS,6aR)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aS,6aR)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100824532) is (3R,3aS,6aR)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aS,6aR)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is VFDJNELIPCLBFQ-CCDWMCETSA-N. The full InChI is InChI=1S/C27H17Cl2N3O6/c28-15-6-8-16(9-7-15)30-26(33)23-24(31(38-25(23)27(30)34)17-4-2-1-3-5-17)22-13-12-21(37-22)19-11-10-18(32(35)36)14-20(19)29/h1-14,23-25H/t23-,24-,25+/m0/s1.

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

(3R,3aS,6aR)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 550.35 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aR)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100824532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).