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

C31H29F3N2O6 — CID 5012070

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

5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5012070) has the molecular formula C31H29F3N2O6 and a molecular weight of 582.58 g/mol. Its IUPAC name is 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-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: 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 5012070
• Molecular Formula: C31H29F3N2O6
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.20
• IUPAC Name: 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCc1cccc(CC)c1N1C(=O)C2C(c3cccc(Oc4cccc(C(F)(F)F)c4)c3)NC(CO)(C(=O)O)C2C1=O
• InChI: InChI=1S/C31H29F3N2O6/c1-3-17-8-5-9-18(4-2)26(17)36-27(38)23-24(28(36)39)30(16-37,29(40)41)35-25(23)19-10-6-12-21(14-19)42-22-13-7-11-20(15-22)31(32,33)34/h5-15,23-25,35,37H,3-4,16H2,1-2H3,(H,40,41)
• InChIKey: SGIXHERIMUXYBG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
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-(2,6-diethylphenyl)-3-(hydroxymethyl)-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 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5012070) is 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-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 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-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 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1cccc(CC)c1N1C(=O)C2C(c3cccc(Oc4cccc(C(F)(F)F)c4)c3)NC(CO)(C(=O)O)C2C1=O.

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

The InChIKey is SGIXHERIMUXYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O6/c1-3-17-8-5-9-18(4-2)26(17)36-27(38)23-24(28(36)39)30(16-37,29(40)41)35-25(23)19-10-6-12-21(14-19)42-22-13-7-11-20(15-22)31(32,33)34/h5-15,23-25,35,37H,3-4,16H2,1-2H3,(H,40,41).

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

5-(2,6-diethylphenyl)-3-(hydroxymethyl)-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 582.58 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-diethylphenyl)-3-(hydroxymethyl)-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 5012070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).