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

C25H21ClN2O4 — CID 4550434

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

3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4550434) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 4550434
• Molecular Formula: C25H21ClN2O4
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.12
• IUPAC Name: 3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cccc(N2C(=O)C3ON(c4ccccc4)C(c4ccc(Cl)cc4)C3(C)C2=O)c1
• InChI: InChI=1S/C25H21ClN2O4/c1-25-21(16-11-13-17(26)14-12-16)28(18-7-4-3-5-8-18)32-22(25)23(29)27(24(25)30)19-9-6-10-20(15-19)31-2/h3-15,21-22H,1-2H3
• InChIKey: DCYYXHQDZHZNMR-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	4.79
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-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4550434) is 3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for 3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(N2C(=O)C3ON(c4ccccc4)C(c4ccc(Cl)cc4)C3(C)C2=O)c1.

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

The InChIKey is DCYYXHQDZHZNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-25-21(16-11-13-17(26)14-12-16)28(18-7-4-3-5-8-18)32-22(25)23(29)27(24(25)30)19-9-6-10-20(15-19)31-2/h3-15,21-22H,1-2H3.

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

3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 448.91 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4550434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).