5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C28H24N2O6 — CID 3781776

About 5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3781776) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3781776
• Molecular Formula: C28H24N2O6
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.16
• IUPAC Name: 5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CC(=O)c1ccc(N2C(=O)C3C(c4ccccc4O)NC(Cc4ccccc4)(C(=O)O)C3C2=O)cc1
• InChI: InChI=1S/C28H24N2O6/c1-16(31)18-11-13-19(14-12-18)30-25(33)22-23(26(30)34)28(27(35)36,15-17-7-3-2-4-8-17)29-24(22)20-9-5-6-10-21(20)32/h2-14,22-24,29,32H,15H2,1H3,(H,35,36)
• InChIKey: GFNLJWRRMKPJTI-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3781776) is 5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(=O)c1ccc(N2C(=O)C3C(c4ccccc4O)NC(Cc4ccccc4)(C(=O)O)C3C2=O)cc1.

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

The InChIKey is GFNLJWRRMKPJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-16(31)18-11-13-19(14-12-18)30-25(33)22-23(26(30)34)28(27(35)36,15-17-7-3-2-4-8-17)29-24(22)20-9-5-6-10-21(20)32/h2-14,22-24,29,32H,15H2,1H3,(H,35,36).

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

5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 484.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetylphenyl)-3-benzyl-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3781776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).