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

C23H19F3N2O7 — CID 3560306

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

5-(4-acetylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3560306) has the molecular formula C23H19F3N2O7 and a molecular weight of 492.41 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-acetylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3560306
• Molecular Formula: C23H19F3N2O7
• Molecular Weight: 492.41 g/mol
• Exact Mass: 492.11
• IUPAC Name: 5-(4-acetylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CC(=O)c1ccc(N2C(=O)C3C(c4cccc(OC(F)(F)F)c4)NC(CO)(C(=O)O)C3C2=O)cc1
• InChI: InChI=1S/C23H19F3N2O7/c1-11(30)12-5-7-14(8-6-12)28-19(31)16-17(20(28)32)22(10-29,21(33)34)27-18(16)13-3-2-4-15(9-13)35-23(24,25)26/h2-9,16-18,27,29H,10H2,1H3,(H,33,34)
• InChIKey: ACUNGLOUSPZQEM-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.41
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(4-acetylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3560306) is 5-(4-acetylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-(4-acetylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(=O)c1ccc(N2C(=O)C3C(c4cccc(OC(F)(F)F)c4)NC(CO)(C(=O)O)C3C2=O)cc1.

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

The InChIKey is ACUNGLOUSPZQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O7/c1-11(30)12-5-7-14(8-6-12)28-19(31)16-17(20(28)32)22(10-29,21(33)34)27-18(16)13-3-2-4-15(9-13)35-23(24,25)26/h2-9,16-18,27,29H,10H2,1H3,(H,33,34).

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

5-(4-acetylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 492.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3560306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).