5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C24H26N2O6 — CID 3733938

About 5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3733938) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3733938
• Molecular Formula: C24H26N2O6
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.18
• IUPAC Name: 5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCc1ccc(N2C(=O)C3C(c4cc(C)c(O)c(C)c4)NC(CO)(C(=O)O)C3C2=O)cc1
• InChI: InChI=1S/C24H26N2O6/c1-4-14-5-7-16(8-6-14)26-21(29)17-18(22(26)30)24(11-27,23(31)32)25-19(17)15-9-12(2)20(28)13(3)10-15/h5-10,17-19,25,27-28H,4,11H2,1-3H3,(H,31,32)
• InChIKey: SNKGWXINELYWGO-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
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 5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3733938) is 5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1ccc(N2C(=O)C3C(c4cc(C)c(O)c(C)c4)NC(CO)(C(=O)O)C3C2=O)cc1.

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

The InChIKey is SNKGWXINELYWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-4-14-5-7-16(8-6-14)26-21(29)17-18(22(26)30)24(11-27,23(31)32)25-19(17)15-9-12(2)20(28)13(3)10-15/h5-10,17-19,25,27-28H,4,11H2,1-3H3,(H,31,32).

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

5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3733938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).