2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C25H19BrFN3O5 — CID 126413056

About 2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126413056) has the molecular formula C25H19BrFN3O5 and a molecular weight of 540.35 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126413056
• Molecular Formula: C25H19BrFN3O5
• Molecular Weight: 540.35 g/mol
• Exact Mass: 539.05
• IUPAC Name: 2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(Br)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H19BrFN3O5/c1-34-21-13-16(26)11-15(23(21)35-14-22(31)28-18-9-7-17(27)8-10-18)12-20-24(32)29-30(25(20)33)19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,28,31)(H,29,32)/b20-12+
• InChIKey: RMFRCBJEYDMFAA-UDWIEESQSA-N
• XLogP: 4.08
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.35
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126413056) is 2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(Br)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is RMFRCBJEYDMFAA-UDWIEESQSA-N. The full InChI is InChI=1S/C25H19BrFN3O5/c1-34-21-13-16(26)11-15(23(21)35-14-22(31)28-18-9-7-17(27)8-10-18)12-20-24(32)29-30(25(20)33)19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,28,31)(H,29,32)/b20-12+.

What are the key properties of 2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 540.35 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126413056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).