[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate

C21H18ClF3N2O6 — CID 2902130

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate (PubChem CID 2902130) has the molecular formula C21H18ClF3N2O6 and a molecular weight of 486.83 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate
• PubChem CID: 2902130
• Molecular Formula: C21H18ClF3N2O6
• Molecular Weight: 486.83 g/mol
• Exact Mass: 486.08
• IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate
• SMILES: Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H18ClF3N2O6/c1-12-5-6-13(9-17(12)27(31)32)18(28)11-33-20(30)4-2-3-19(29)26-16-10-14(21(23,24)25)7-8-15(16)22/h5-10H,2-4,11H2,1H3,(H,26,29)
• InChIKey: WXLCDYABQWBARP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 115.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.83
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate?

The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate (CID 2902130) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate.

What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate?

The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate is Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-].

What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate?

The InChIKey is WXLCDYABQWBARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O6/c1-12-5-6-13(9-17(12)27(31)32)18(28)11-33-20(30)4-2-3-19(29)26-16-10-14(21(23,24)25)7-8-15(16)22/h5-10H,2-4,11H2,1H3,(H,26,29).

What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate?

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate has a molecular weight of 486.83 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate is sourced from PubChem (CID 2902130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).