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

C24H17Cl2IN2O3 — CID 21203237

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

3-(2,4-dichlorophenyl)-5-(4-iodo-2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 21203237) has the molecular formula C24H17Cl2IN2O3 and a molecular weight of 579.22 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-(4-iodo-2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-5-(4-iodo-2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 21203237
• Molecular Formula: C24H17Cl2IN2O3
• Molecular Weight: 579.22 g/mol
• Exact Mass: 577.97
• IUPAC Name: 3-(2,4-dichlorophenyl)-5-(4-iodo-2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1cc(I)ccc1N1C(=O)C2ON(c3ccccc3)C(c3ccc(Cl)cc3Cl)C2C1=O
• InChI: InChI=1S/C24H17Cl2IN2O3/c1-13-11-15(27)8-10-19(13)28-23(30)20-21(17-9-7-14(25)12-18(17)26)29(32-22(20)24(28)31)16-5-3-2-4-6-16/h2-12,20-22H,1H3
• InChIKey: DNQLDKBIZNVJAD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.22
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-5-(4-iodo-2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(2,4-dichlorophenyl)-5-(4-iodo-2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 21203237) is 3-(2,4-dichlorophenyl)-5-(4-iodo-2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 3-(2,4-dichlorophenyl)-5-(4-iodo-2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cc(I)ccc1N1C(=O)C2ON(c3ccccc3)C(c3ccc(Cl)cc3Cl)C2C1=O.

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

The InChIKey is DNQLDKBIZNVJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2IN2O3/c1-13-11-15(27)8-10-19(13)28-23(30)20-21(17-9-7-14(25)12-18(17)26)29(32-22(20)24(28)31)16-5-3-2-4-6-16/h2-12,20-22H,1H3.

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

3-(2,4-dichlorophenyl)-5-(4-iodo-2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 579.22 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-5-(4-iodo-2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 21203237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).