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

C23H18ClN3O6 — CID 3738349

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

3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3738349) has the molecular formula C23H18ClN3O6 and a molecular weight of 467.87 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3738349
• Molecular Formula: C23H18ClN3O6
• Molecular Weight: 467.87 g/mol
• Exact Mass: 467.09
• IUPAC Name: 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: Cc1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(CC(=O)O)(C(=O)O)C3C2=O)cc1Cl
• InChI: InChI=1S/C23H18ClN3O6/c1-11-2-7-14(8-15(11)24)27-20(30)17-18(21(27)31)23(22(32)33,9-16(28)29)26-19(17)13-5-3-12(10-25)4-6-13/h2-8,17-19,26H,9H2,1H3,(H,28,29)(H,32,33)
• InChIKey: KWJCNKFYQUHPEJ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 147.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.87
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
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 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3738349) is 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(CC(=O)O)(C(=O)O)C3C2=O)cc1Cl.

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

The InChIKey is KWJCNKFYQUHPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O6/c1-11-2-7-14(8-15(11)24)27-20(30)17-18(21(27)31)23(22(32)33,9-16(28)29)26-19(17)13-5-3-12(10-25)4-6-13/h2-8,17-19,26H,9H2,1H3,(H,28,29)(H,32,33).

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

3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 467.87 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethyl)-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3738349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).