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

C21H16BrN3O5 — CID 3859450

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

2-[3-(1-benzofuran-2-yl)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 3859450) has the molecular formula C21H16BrN3O5 and a molecular weight of 470.28 g/mol. Its IUPAC name is 2-[3-(1-benzofuran-2-yl)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(1-benzofuran-2-yl)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• PubChem CID: 3859450
• Molecular Formula: C21H16BrN3O5
• Molecular Weight: 470.28 g/mol
• Exact Mass: 469.03
• IUPAC Name: 2-[3-(1-benzofuran-2-yl)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• SMILES: NC(=O)CN1OC2C(=O)N(c3ccc(Br)cc3)C(=O)C2C1c1cc2ccccc2o1
• InChI: InChI=1S/C21H16BrN3O5/c22-12-5-7-13(8-6-12)25-20(27)17-18(15-9-11-3-1-2-4-14(11)29-15)24(10-16(23)26)30-19(17)21(25)28/h1-9,17-19H,10H2,(H2,23,26)
• InChIKey: QHCPZNSVIMLHCY-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 106.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.28
LogP ≤ 5	2.53
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-[3-(1-benzofuran-2-yl)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The IUPAC name of 2-[3-(1-benzofuran-2-yl)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 3859450) is 2-[3-(1-benzofuran-2-yl)-5-(4-bromophenyl)-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-(1-benzofuran-2-yl)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The canonical SMILES for 2-[3-(1-benzofuran-2-yl)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is NC(=O)CN1OC2C(=O)N(c3ccc(Br)cc3)C(=O)C2C1c1cc2ccccc2o1.

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

The InChIKey is QHCPZNSVIMLHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O5/c22-12-5-7-13(8-6-12)25-20(27)17-18(15-9-11-3-1-2-4-14(11)29-15)24(10-16(23)26)30-19(17)21(25)28/h1-9,17-19H,10H2,(H2,23,26).

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

2-[3-(1-benzofuran-2-yl)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 470.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-benzofuran-2-yl)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 3859450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).