(3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H17Cl3N2O3 — CID 6585866

About (3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6585866) has the molecular formula C24H17Cl3N2O3 and a molecular weight of 487.77 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6585866
• Molecular Formula: C24H17Cl3N2O3
• Molecular Weight: 487.77 g/mol
• Exact Mass: 486.03
• IUPAC Name: (3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C1=O
• InChI: InChI=1S/C24H17Cl3N2O3/c1-13-17(26)8-5-9-19(13)28-23(30)20-21(16-11-10-14(25)12-18(16)27)29(32-22(20)24(28)31)15-6-3-2-4-7-15/h2-12,20-22H,1H3/t20-,21-,22-/m0/s1
• InChIKey: QUZFCEYKBMIPLK-FKBYEOEOSA-N
• XLogP: 6.01
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.77
LogP ≤ 5	6.01
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 (3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6585866) is (3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C1=O.

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

The InChIKey is QUZFCEYKBMIPLK-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H17Cl3N2O3/c1-13-17(26)8-5-9-19(13)28-23(30)20-21(16-11-10-14(25)12-18(16)27)29(32-22(20)24(28)31)15-6-3-2-4-7-15/h2-12,20-22H,1H3/t20-,21-,22-/m0/s1.

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

(3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 487.77 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6585866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).