2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

C22H23N3O4 — CID 3859471

About 2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 3859471) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• PubChem CID: 3859471
• Molecular Formula: C22H23N3O4
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.17
• IUPAC Name: 2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• SMILES: Cc1ccc(C2C3C(=O)N(c4ccccc4C)C(=O)C3ON2CC(N)=O)cc1C
• InChI: InChI=1S/C22H23N3O4/c1-12-8-9-15(10-14(12)3)19-18-20(29-24(19)11-17(23)26)22(28)25(21(18)27)16-7-5-4-6-13(16)2/h4-10,18-20H,11H2,1-3H3,(H2,23,26)
• InChIKey: CBMVKMGAXVOQLT-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
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 2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The IUPAC name of 2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 3859471) is 2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is Cc1ccc(C2C3C(=O)N(c4ccccc4C)C(=O)C3ON2CC(N)=O)cc1C.

What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The InChIKey is CBMVKMGAXVOQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-12-8-9-15(10-14(12)3)19-18-20(29-24(19)11-17(23)26)22(28)25(21(18)27)16-7-5-4-6-13(16)2/h4-10,18-20H,11H2,1-3H3,(H2,23,26).

What are the key properties of 2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 393.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 3859471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).