ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C25H25FN2O5 — CID 3217618

About ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217618) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 3217618
• Molecular Formula: C25H25FN2O5
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.17
• IUPAC Name: ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: CCOC(=O)C1(CC)NC(c2ccccc2F)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21
• InChI: InChI=1S/C25H25FN2O5/c1-4-25(24(32)33-5-2)20-19(21(27-25)17-11-6-7-12-18(17)26)22(30)28(23(20)31)16-10-8-9-15(13-16)14(3)29/h6-13,19-21,27H,4-5H2,1-3H3
• InChIKey: CEHDLBQCOWSSTJ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
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 ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217618) is ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)C1(CC)NC(c2ccccc2F)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21.

What is the InChIKey of ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is CEHDLBQCOWSSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-4-25(24(32)33-5-2)20-19(21(27-25)17-11-6-7-12-18(17)26)22(30)28(23(20)31)16-10-8-9-15(13-16)14(3)29/h6-13,19-21,27H,4-5H2,1-3H3.

What are the key properties of ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 452.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).