1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C26H29BrN2O6 — CID 3851284

About 1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3851284) has the molecular formula C26H29BrN2O6 and a molecular weight of 545.43 g/mol. Its IUPAC name is 1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3851284
• Molecular Formula: C26H29BrN2O6
• Molecular Weight: 545.43 g/mol
• Exact Mass: 544.12
• IUPAC Name: 1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCc1cccc(CC)c1N1C(=O)C2C(c3cc(Br)c(OC)c(OC)c3)NC(C)(C(=O)O)C2C1=O
• InChI: InChI=1S/C26H29BrN2O6/c1-6-13-9-8-10-14(7-2)21(13)29-23(30)18-19(24(29)31)26(3,25(32)33)28-20(18)15-11-16(27)22(35-5)17(12-15)34-4/h8-12,18-20,28H,6-7H2,1-5H3,(H,32,33)
• InChIKey: QXVYEHITACHMLF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
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 1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3851284) is 1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1cccc(CC)c1N1C(=O)C2C(c3cc(Br)c(OC)c(OC)c3)NC(C)(C(=O)O)C2C1=O.

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

The InChIKey is QXVYEHITACHMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O6/c1-6-13-9-8-10-14(7-2)21(13)29-23(30)18-19(24(29)31)26(3,25(32)33)28-20(18)15-11-16(27)22(35-5)17(12-15)34-4/h8-12,18-20,28H,6-7H2,1-5H3,(H,32,33).

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

1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 545.43 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3851284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).