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

C23H22BrClN2O6 — CID 3813556

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

1-(3-bromo-4,5-dimethoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3813556) has the molecular formula C23H22BrClN2O6 and a molecular weight of 537.79 g/mol. Its IUPAC name is 1-(3-bromo-4,5-dimethoxyphenyl)-5-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3813556
• Molecular Formula: C23H22BrClN2O6
• Molecular Weight: 537.79 g/mol
• Exact Mass: 536.03
• IUPAC Name: 1-(3-bromo-4,5-dimethoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1cc(C2NC(C)(C(=O)O)C3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C23)cc(Br)c1OC
• InChI: InChI=1S/C23H22BrClN2O6/c1-10-5-6-12(9-14(10)25)27-20(28)16-17(21(27)29)23(2,22(30)31)26-18(16)11-7-13(24)19(33-4)15(8-11)32-3/h5-9,16-18,26H,1-4H3,(H,30,31)
• InChIKey: CUGXLDXHCPNFAW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.79
LogP ≤ 5	3.72
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-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3813556) is 1-(3-bromo-4,5-dimethoxyphenyl)-5-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cc(C2NC(C)(C(=O)O)C3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C23)cc(Br)c1OC.

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

The InChIKey is CUGXLDXHCPNFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O6/c1-10-5-6-12(9-14(10)25)27-20(28)16-17(21(27)29)23(2,22(30)31)26-18(16)11-7-13(24)19(33-4)15(8-11)32-3/h5-9,16-18,26H,1-4H3,(H,30,31).

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

1-(3-bromo-4,5-dimethoxyphenyl)-5-(3-chloro-4-methylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 537.79 g/mol, XLogP of 3.72, 5 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-(3-chloro-4-methylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3813556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).