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

C20H18BrN3O5 — CID 3726912

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

2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 3726912) has the molecular formula C20H18BrN3O5 and a molecular weight of 460.28 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• PubChem CID: 3726912
• Molecular Formula: C20H18BrN3O5
• Molecular Weight: 460.28 g/mol
• Exact Mass: 459.04
• IUPAC Name: 2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• SMILES: COc1ccc(C2C3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2CC(N)=O)cc1
• InChI: InChI=1S/C20H18BrN3O5/c1-28-14-8-2-11(3-9-14)17-16-18(29-23(17)10-15(22)25)20(27)24(19(16)26)13-6-4-12(21)5-7-13/h2-9,16-18H,10H2,1H3,(H2,22,25)
• InChIKey: JKWOVWHZBQWKKZ-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.28
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The IUPAC name of 2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 3726912) is 2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

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

The canonical SMILES for 2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is COc1ccc(C2C3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2CC(N)=O)cc1.

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

The InChIKey is JKWOVWHZBQWKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O5/c1-28-14-8-2-11(3-9-14)17-16-18(29-23(17)10-15(22)25)20(27)24(19(16)26)13-6-4-12(21)5-7-13/h2-9,16-18H,10H2,1H3,(H2,22,25).

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

2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 460.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 3726912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).