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

C23H21F3N2O5 — CID 3812037

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

5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3812037) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-3-methyl-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-ethylphenyl)-3-methyl-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3812037
• Molecular Formula: C23H21F3N2O5
• Molecular Weight: 462.42 g/mol
• Exact Mass: 462.14
• IUPAC Name: 5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCc1ccc(N2C(=O)C3C(c4cccc(OC(F)(F)F)c4)NC(C)(C(=O)O)C3C2=O)cc1
• InChI: InChI=1S/C23H21F3N2O5/c1-3-12-7-9-14(10-8-12)28-19(29)16-17(20(28)30)22(2,21(31)32)27-18(16)13-5-4-6-15(11-13)33-23(24,25)26/h4-11,16-18,27H,3H2,1-2H3,(H,31,32)
• InChIKey: VMYLSTGQIJYDDM-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.42
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-3-methyl-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-ethylphenyl)-3-methyl-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3812037) is 5-(4-ethylphenyl)-3-methyl-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-ethylphenyl)-3-methyl-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-ethylphenyl)-3-methyl-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1ccc(N2C(=O)C3C(c4cccc(OC(F)(F)F)c4)NC(C)(C(=O)O)C3C2=O)cc1.

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

The InChIKey is VMYLSTGQIJYDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-3-12-7-9-14(10-8-12)28-19(29)16-17(20(28)30)22(2,21(31)32)27-18(16)13-5-4-6-15(11-13)33-23(24,25)26/h4-11,16-18,27H,3H2,1-2H3,(H,31,32).

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

5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 462.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3812037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).