[2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate

C₂₀H₂₀BrFN₂O₄ — CID 17258770

About [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate

[2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate (PubChem CID 17258770) has the molecular formula C₂₀H₂₀BrFN₂O₄ and a molecular weight of 451.29 g/mol. Its IUPAC name is [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
• PubChem CID: 17258770
• Molecular Formula: C₂₀H₂₀BrFN₂O₄
• Molecular Weight: 451.29 g/mol
• Exact Mass: 450.06
• IUPAC Name: [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
• SMILES: CCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C20H20BrFN2O4/c1-2-13-11-14(21)3-8-17(13)24-19(26)12-28-20(27)10-9-18(25)23-16-6-4-15(22)5-7-16/h3-8,11H,2,9-10,12H2,1H3,(H,23,25)(H,24,26)
• InChIKey: MSXPKJSDTNYIJP-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.29
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate?

The IUPAC name of [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate (CID 17258770) is [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate.

What is the SMILES notation for [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate?

The canonical SMILES for [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate is CCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate?

The InChIKey is MSXPKJSDTNYIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O4/c1-2-13-11-14(21)3-8-17(13)24-19(26)12-28-20(27)10-9-18(25)23-16-6-4-15(22)5-7-16/h3-8,11H,2,9-10,12H2,1H3,(H,23,25)(H,24,26).

What are the key properties of [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate?

[2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate has a molecular weight of 451.29 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 17258770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 17258770 — identifiers, structure, computed properties (public domain)

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