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

C28H23F3N2O5 — CID 3851294

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

3-methyl-5-(2-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3851294) has the molecular formula C28H23F3N2O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is 3-methyl-5-(2-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-5-(2-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3851294
• Molecular Formula: C28H23F3N2O5
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.16
• IUPAC Name: 3-methyl-5-(2-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: Cc1ccccc1N1C(=O)C2C(c3cccc(Oc4cccc(C(F)(F)F)c4)c3)NC(C)(C(=O)O)C2C1=O
• InChI: InChI=1S/C28H23F3N2O5/c1-15-7-3-4-12-20(15)33-24(34)21-22(25(33)35)27(2,26(36)37)32-23(21)16-8-5-10-18(13-16)38-19-11-6-9-17(14-19)28(29,30)31/h3-14,21-23,32H,1-2H3,(H,36,37)
• InChIKey: LSPUYHRJHPKXHW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	5.10
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 3-methyl-5-(2-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-methyl-5-(2-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3851294) is 3-methyl-5-(2-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 3-methyl-5-(2-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-methyl-5-(2-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccccc1N1C(=O)C2C(c3cccc(Oc4cccc(C(F)(F)F)c4)c3)NC(C)(C(=O)O)C2C1=O.

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

The InChIKey is LSPUYHRJHPKXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5/c1-15-7-3-4-12-20(15)33-24(34)21-22(25(33)35)27(2,26(36)37)32-23(21)16-8-5-10-18(13-16)38-19-11-6-9-17(14-19)28(29,30)31/h3-14,21-23,32H,1-2H3,(H,36,37).

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

3-methyl-5-(2-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 524.50 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-(2-methylphenyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3851294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).