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

C22H21FN2O4 — CID 3217479

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

methyl 5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217479) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 3217479
• Molecular Formula: C22H21FN2O4
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.15
• IUPAC Name: methyl 5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: COC(=O)C1(C)NC(c2cccc(C)c2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
• InChI: InChI=1S/C22H21FN2O4/c1-12-5-4-6-13(11-12)18-16-17(22(2,24-18)21(28)29-3)20(27)25(19(16)26)15-9-7-14(23)8-10-15/h4-11,16-18,24H,1-3H3
• InChIKey: NKPHVJAVUYSGSZ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
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 methyl 5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of methyl 5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217479) is methyl 5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

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

The canonical SMILES for methyl 5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(C)NC(c2cccc(C)c2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21.

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

The InChIKey is NKPHVJAVUYSGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-12-5-4-6-13(11-12)18-16-17(22(2,24-18)21(28)29-3)20(27)25(19(16)26)15-9-7-14(23)8-10-15/h4-11,16-18,24H,1-3H3.

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

methyl 5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).