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

C26H22BrN3O6 — CID 3513235

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

2-[5-(4-bromophenyl)-3-[3-(4-methoxyphenoxy)phenyl]-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 3513235) has the molecular formula C26H22BrN3O6 and a molecular weight of 552.38 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-[3-(4-methoxyphenoxy)phenyl]-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-[3-(4-methoxyphenoxy)phenyl]-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• PubChem CID: 3513235
• Molecular Formula: C26H22BrN3O6
• Molecular Weight: 552.38 g/mol
• Exact Mass: 551.07
• IUPAC Name: 2-[5-(4-bromophenyl)-3-[3-(4-methoxyphenoxy)phenyl]-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• SMILES: COc1ccc(Oc2cccc(C3C4C(=O)N(c5ccc(Br)cc5)C(=O)C4ON3CC(N)=O)c2)cc1
• InChI: InChI=1S/C26H22BrN3O6/c1-34-18-9-11-19(12-10-18)35-20-4-2-3-15(13-20)23-22-24(36-29(23)14-21(28)31)26(33)30(25(22)32)17-7-5-16(27)6-8-17/h2-13,22-24H,14H2,1H3,(H2,28,31)
• InChIKey: XYDKOQBTPZZIIH-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 111.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.38
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-(4-methoxyphenoxy)phenyl]-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-[3-(4-methoxyphenoxy)phenyl]-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 3513235) is 2-[5-(4-bromophenyl)-3-[3-(4-methoxyphenoxy)phenyl]-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-[3-(4-methoxyphenoxy)phenyl]-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-[3-(4-methoxyphenoxy)phenyl]-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is COc1ccc(Oc2cccc(C3C4C(=O)N(c5ccc(Br)cc5)C(=O)C4ON3CC(N)=O)c2)cc1.

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

The InChIKey is XYDKOQBTPZZIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O6/c1-34-18-9-11-19(12-10-18)35-20-4-2-3-15(13-20)23-22-24(36-29(23)14-21(28)31)26(33)30(25(22)32)17-7-5-16(27)6-8-17/h2-13,22-24H,14H2,1H3,(H2,28,31).

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

2-[5-(4-bromophenyl)-3-[3-(4-methoxyphenoxy)phenyl]-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 552.38 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-bromophenyl)-3-[3-(4-methoxyphenoxy)phenyl]-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 3513235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).