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

C23H22Cl2N2O4 — CID 3863682

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

5-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3863682) has the molecular formula C23H22Cl2N2O4 and a molecular weight of 461.35 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3863682
• Molecular Formula: C23H22Cl2N2O4
• Molecular Weight: 461.35 g/mol
• Exact Mass: 460.10
• IUPAC Name: 5-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: Cc1ccc(N2C(=O)C3C(c4ccc(Cl)cc4)NC(C(=O)O)(C(C)C)C3C2=O)cc1Cl
• InChI: InChI=1S/C23H22Cl2N2O4/c1-11(2)23(22(30)31)18-17(19(26-23)13-5-7-14(24)8-6-13)20(28)27(21(18)29)15-9-4-12(3)16(25)10-15/h4-11,17-19,26H,1-3H3,(H,30,31)
• InChIKey: GDTKJSREGZXEAV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.35
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3863682) is 5-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

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

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

The InChIKey is GDTKJSREGZXEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4/c1-11(2)23(22(30)31)18-17(19(26-23)13-5-7-14(24)8-6-13)20(28)27(21(18)29)15-9-4-12(3)16(25)10-15/h4-11,17-19,26H,1-3H3,(H,30,31).

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

5-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 461.35 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3863682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).