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

C24H23FN2O5 — CID 655997

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

ethyl 5-(3-acetylphenyl)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 655997) has the molecular formula C24H23FN2O5 and a molecular weight of 438.46 g/mol. Its IUPAC name is ethyl 5-(3-acetylphenyl)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-acetylphenyl)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 655997
• Molecular Formula: C24H23FN2O5
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.16
• IUPAC Name: ethyl 5-(3-acetylphenyl)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: CCOC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(c3cccc(C(C)=O)c3)C(=O)C21
• InChI: InChI=1S/C24H23FN2O5/c1-4-32-23(31)24(3)19-18(20(26-24)16-10-5-6-11-17(16)25)21(29)27(22(19)30)15-9-7-8-14(12-15)13(2)28/h5-12,18-20,26H,4H2,1-3H3
• InChIKey: FNDRMHMJFIHCSU-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	2.80
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)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-(3-acetylphenyl)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 655997) is ethyl 5-(3-acetylphenyl)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

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

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

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

The InChIKey is FNDRMHMJFIHCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5/c1-4-32-23(31)24(3)19-18(20(26-24)16-10-5-6-11-17(16)25)21(29)27(22(19)30)15-9-7-8-14(12-15)13(2)28/h5-12,18-20,26H,4H2,1-3H3.

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

ethyl 5-(3-acetylphenyl)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-acetylphenyl)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 655997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).