[2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate

C38H36F3N3O7 — CID 11700403

About [2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate

[2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate (PubChem CID 11700403) has the molecular formula C38H36F3N3O7 and a molecular weight of 703.71 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate.

Molecular Properties

• Compound Name: [2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
• PubChem CID: 11700403
• Molecular Formula: C38H36F3N3O7
• Molecular Weight: 703.71 g/mol
• Exact Mass: 703.25
• IUPAC Name: [2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
• SMILES: CN(C)C(=O)COC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
• InChI: InChI=1S/C38H36F3N3O7/c1-43(2)33(45)23-50-37(49)26-15-19-28(20-16-26)51-34(46)11-7-8-24-12-21-32(31(22-24)36(48)44(3)4)42-35(47)30-10-6-5-9-29(30)25-13-17-27(18-14-25)38(39,40)41/h5-6,9-10,12-22H,7-8,11,23H2,1-4H3,(H,42,47)
• InChIKey: TUJGVVDAWYVPOC-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate (CID 11700403) is [2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate.

What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate is CN(C)C(=O)COC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1.

What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

The InChIKey is TUJGVVDAWYVPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F3N3O7/c1-43(2)33(45)23-50-37(49)26-15-19-28(20-16-26)51-34(46)11-7-8-24-12-21-32(31(22-24)36(48)44(3)4)42-35(47)30-10-6-5-9-29(30)25-13-17-27(18-14-25)38(39,40)41/h5-6,9-10,12-22H,7-8,11,23H2,1-4H3,(H,42,47).

What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?

[2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate has a molecular weight of 703.71 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate is sourced from PubChem (CID 11700403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).