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

C21H16Cl4N2O5 — CID 3703939

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

5-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3703939) has the molecular formula C21H16Cl4N2O5 and a molecular weight of 518.18 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-4,6-dioxo-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)-3-(hydroxymethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3703939
• Molecular Formula: C21H16Cl4N2O5
• Molecular Weight: 518.18 g/mol
• Exact Mass: 515.98
• IUPAC Name: 5-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-4,6-dioxo-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(CO)(C(=O)O)C3C2=O)cc1Cl
• InChI: InChI=1S/C21H16Cl4N2O5/c1-8-2-3-10(6-12(8)23)27-18(29)14-15(19(27)30)21(7-28,20(31)32)26-17(14)11-4-9(22)5-13(24)16(11)25/h2-6,14-15,17,26,28H,7H2,1H3,(H,31,32)
• InChIKey: WINMHRITFIPIFM-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.18
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-3-(hydroxymethyl)-4,6-dioxo-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)-3-(hydroxymethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3703939) is 5-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-4,6-dioxo-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)-3-(hydroxymethyl)-4,6-dioxo-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)-3-(hydroxymethyl)-4,6-dioxo-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(CO)(C(=O)O)C3C2=O)cc1Cl.

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

The InChIKey is WINMHRITFIPIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl4N2O5/c1-8-2-3-10(6-12(8)23)27-18(29)14-15(19(27)30)21(7-28,20(31)32)26-17(14)11-4-9(22)5-13(24)16(11)25/h2-6,14-15,17,26,28H,7H2,1H3,(H,31,32).

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

5-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 518.18 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3703939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).