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

C26H18Cl4N2O4 — CID 3833385

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

5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-phenyl-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3833385) has the molecular formula C26H18Cl4N2O4 and a molecular weight of 564.25 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-phenyl-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-phenyl-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3833385
• Molecular Formula: C26H18Cl4N2O4
• Molecular Weight: 564.25 g/mol
• Exact Mass: 562.00
• IUPAC Name: 5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-phenyl-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: Cc1ccc(N2C(=O)C3C(c4cc(Cl)cc(Cl)c4Cl)NC(C(=O)O)(c4ccccc4)C3C2=O)cc1Cl
• InChI: InChI=1S/C26H18Cl4N2O4/c1-12-7-8-15(11-17(12)28)32-23(33)19-20(24(32)34)26(25(35)36,13-5-3-2-4-6-13)31-22(19)16-9-14(27)10-18(29)21(16)30/h2-11,19-20,22,31H,1H3,(H,35,36)
• InChIKey: JBZNCYKCKVUBCW-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.25
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-phenyl-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3833385) is 5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-phenyl-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-phenyl-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(N2C(=O)C3C(c4cc(Cl)cc(Cl)c4Cl)NC(C(=O)O)(c4ccccc4)C3C2=O)cc1Cl.

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

The InChIKey is JBZNCYKCKVUBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl4N2O4/c1-12-7-8-15(11-17(12)28)32-23(33)19-20(24(32)34)26(25(35)36,13-5-3-2-4-6-13)31-22(19)16-9-14(27)10-18(29)21(16)30/h2-11,19-20,22,31H,1H3,(H,35,36).

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

5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-phenyl-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 564.25 g/mol, XLogP of 6.04, 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)-4,6-dioxo-3-phenyl-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3833385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).