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

C34H26F3N3O7 — CID 3673309

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

5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3673309) has the molecular formula C34H26F3N3O7 and a molecular weight of 645.59 g/mol. Its IUPAC name is 5-benzyl-3-[(4-nitrophenyl)methyl]-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-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3673309
• Molecular Formula: C34H26F3N3O7
• Molecular Weight: 645.59 g/mol
• Exact Mass: 645.17
• IUPAC Name: 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3cccc(Oc4cccc(C(F)(F)F)c4)c3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C34H26F3N3O7/c35-34(36,37)23-9-5-11-26(17-23)47-25-10-4-8-22(16-25)29-27-28(31(42)39(30(27)41)19-21-6-2-1-3-7-21)33(38-29,32(43)44)18-20-12-14-24(15-13-20)40(45)46/h1-17,27-29,38H,18-19H2,(H,43,44)
• InChIKey: AQJHRFXGIGUHCK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(4-nitrophenyl)methyl]-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-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3673309) is 5-benzyl-3-[(4-nitrophenyl)methyl]-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-benzyl-3-[(4-nitrophenyl)methyl]-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-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3cccc(Oc4cccc(C(F)(F)F)c4)c3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1Cc1ccccc1.

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

The InChIKey is AQJHRFXGIGUHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N3O7/c35-34(36,37)23-9-5-11-26(17-23)47-25-10-4-8-22(16-25)29-27-28(31(42)39(30(27)41)19-21-6-2-1-3-7-21)33(38-29,32(43)44)18-20-12-14-24(15-13-20)40(45)46/h1-17,27-29,38H,18-19H2,(H,43,44).

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

5-benzyl-3-[(4-nitrophenyl)methyl]-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 645.59 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-[(4-nitrophenyl)methyl]-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 3673309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).