5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C30H24N2O3 — CID 4181416

About 5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4181416) has the molecular formula C30H24N2O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 4181416
• Molecular Formula: C30H24N2O3
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.18
• IUPAC Name: 5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1cccc(N2C(=O)C3ON(c4ccccc4)C(c4ccccc4)C3(c3ccccc3)C2=O)c1
• InChI: InChI=1S/C30H24N2O3/c1-21-12-11-19-25(20-21)31-28(33)27-30(29(31)34,23-15-7-3-8-16-23)26(22-13-5-2-6-14-22)32(35-27)24-17-9-4-10-18-24/h2-20,26-27H,1H3
• InChIKey: DCXXICKXBOGJSU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.37
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 5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4181416) is 5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cccc(N2C(=O)C3ON(c4ccccc4)C(c4ccccc4)C3(c3ccccc3)C2=O)c1.

What is the InChIKey of 5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is DCXXICKXBOGJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O3/c1-21-12-11-19-25(20-21)31-28(33)27-30(29(31)34,23-15-7-3-8-16-23)26(22-13-5-2-6-14-22)32(35-27)24-17-9-4-10-18-24/h2-20,26-27H,1H3.

What are the key properties of 5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 460.53 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4181416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).