5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C24H21BrN2O8 — CID 3298598

About 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3298598) has the molecular formula C24H21BrN2O8 and a molecular weight of 545.34 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3298598
• Molecular Formula: C24H21BrN2O8
• Molecular Weight: 545.34 g/mol
• Exact Mass: 544.05
• IUPAC Name: 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccc(Br)cc1C1NC(CC(=O)O)(C(=O)O)C2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)C12
• InChI: InChI=1S/C24H21BrN2O8/c1-11(28)12-3-6-14(7-4-12)27-21(31)18-19(22(27)32)24(23(33)34,10-17(29)30)26-20(18)15-9-13(25)5-8-16(15)35-2/h3-9,18-20,26H,10H2,1-2H3,(H,29,30)(H,33,34)
• InChIKey: JEZRPNLQPOVZKH-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 150.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.34
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
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 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3298598) is 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(Br)cc1C1NC(CC(=O)O)(C(=O)O)C2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)C12.

What is the InChIKey of 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is JEZRPNLQPOVZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O8/c1-11(28)12-3-6-14(7-4-12)27-21(31)18-19(22(27)32)24(23(33)34,10-17(29)30)26-20(18)15-9-13(25)5-8-16(15)35-2/h3-9,18-20,26H,10H2,1-2H3,(H,29,30)(H,33,34).

What are the key properties of 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 545.34 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetylphenyl)-1-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3298598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).