[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate

C20H20F3NO5 — CID 9009426

IUPAC[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO5/c1-2-27-14-7-9-15(10-8-14)28-12-11-24-18(25)13-29-19(26)16-5-3-4-6-17(16)20(21,22)23/h3-10H,2,11-13H2,1H3,(H,24,25)
InChIKeyNTHFDACOBMGZAW-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.46
Rot. Bonds9

About [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 9009426) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID9009426
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO5/c1-2-27-14-7-9-15(10-8-14)28-12-11-24-18(25)13-29-19(26)16-5-3-4-6-17(16)20(21,22)23/h3-10H,2,11-13H2,1H3,(H,24,25)
InChIKeyNTHFDACOBMGZAW-UHFFFAOYSA-N
XLogP3.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503502
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33236343
N-[2-[[2-(4-ethoxyphenoxy)acetyl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 108537687
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 27928826
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 27957877
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199840
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 27913717
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18193579
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-ethoxypyridine-3-carboxylate
CID 2497980
N-[2-(4-ethoxyphenoxy)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 30366264
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520239
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 16527095

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 9009426) is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate is CCOc1ccc(OCCNC(=O)COC(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is NTHFDACOBMGZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5/c1-2-27-14-7-9-15(10-8-14)28-12-11-24-18(25)13-29-19(26)16-5-3-4-6-17(16)20(21,22)23/h3-10H,2,11-13H2,1H3,(H,24,25).
What are the key properties of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 411.38 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 9009426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).