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

C25H23Cl3N2O6 — CID 3724328

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

3-(carboxymethyl)-5-(2,6-diethylphenyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3724328) has the molecular formula C25H23Cl3N2O6 and a molecular weight of 553.83 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-(2,6-diethylphenyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethyl)-5-(2,6-diethylphenyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3724328
• Molecular Formula: C25H23Cl3N2O6
• Molecular Weight: 553.83 g/mol
• Exact Mass: 552.06
• IUPAC Name: 3-(carboxymethyl)-5-(2,6-diethylphenyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCc1cccc(CC)c1N1C(=O)C2C(c3cc(Cl)cc(Cl)c3Cl)NC(CC(=O)O)(C(=O)O)C2C1=O
• InChI: InChI=1S/C25H23Cl3N2O6/c1-3-11-6-5-7-12(4-2)21(11)30-22(33)17-18(23(30)34)25(24(35)36,10-16(31)32)29-20(17)14-8-13(26)9-15(27)19(14)28/h5-9,17-18,20,29H,3-4,10H2,1-2H3,(H,31,32)(H,35,36)
• InChIKey: CQXHTHGYBCUYHE-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.83
LogP ≤ 5	4.52
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 3-(carboxymethyl)-5-(2,6-diethylphenyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-(carboxymethyl)-5-(2,6-diethylphenyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3724328) is 3-(carboxymethyl)-5-(2,6-diethylphenyl)-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 3-(carboxymethyl)-5-(2,6-diethylphenyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-(carboxymethyl)-5-(2,6-diethylphenyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1cccc(CC)c1N1C(=O)C2C(c3cc(Cl)cc(Cl)c3Cl)NC(CC(=O)O)(C(=O)O)C2C1=O.

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

The InChIKey is CQXHTHGYBCUYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N2O6/c1-3-11-6-5-7-12(4-2)21(11)30-22(33)17-18(23(30)34)25(24(35)36,10-16(31)32)29-20(17)14-8-13(26)9-15(27)19(14)28/h5-9,17-18,20,29H,3-4,10H2,1-2H3,(H,31,32)(H,35,36).

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

3-(carboxymethyl)-5-(2,6-diethylphenyl)-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 553.83 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethyl)-5-(2,6-diethylphenyl)-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 3724328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).