3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H22N2O4 — CID 3539395

About 3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3539395) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3539395
• Molecular Formula: C25H22N2O4
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.16
• IUPAC Name: 3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc(C2N(c3ccccc3)OC3C(=O)N(c4ccccc4)C(=O)C32C)cc1
• InChI: InChI=1S/C25H22N2O4/c1-25-21(17-13-15-20(30-2)16-14-17)27(19-11-7-4-8-12-19)31-22(25)23(28)26(24(25)29)18-9-5-3-6-10-18/h3-16,21-22H,1-2H3
• InChIKey: GBDLERWZMUYQPR-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3539395) is 3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(C2N(c3ccccc3)OC3C(=O)N(c4ccccc4)C(=O)C32C)cc1.

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

The InChIKey is GBDLERWZMUYQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-25-21(17-13-15-20(30-2)16-14-17)27(19-11-7-4-8-12-19)31-22(25)23(28)26(24(25)29)18-9-5-3-6-10-18/h3-16,21-22H,1-2H3.

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

3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 414.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3539395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).