[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate

C22H24F3NO5 — CID 29242975

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1OCC
InChIInChI=1S/C22H24F3NO5/c1-3-5-12-30-18-11-10-15(13-19(18)29-4-2)21(28)31-14-20(27)26-17-9-7-6-8-16(17)22(23,24)25/h6-11,13H,3-5,12,14H2,1-2H3,(H,26,27)
InChIKeyOTHZQONBAMHJKW-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.08
Rot. Bonds10

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 29242975) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID29242975
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1OCC
InChIInChI=1S/C22H24F3NO5/c1-3-5-12-30-18-11-10-15(13-19(18)29-4-2)21(28)31-14-20(27)26-17-9-7-6-8-16(17)22(23,24)25/h6-11,13H,3-5,12,14H2,1-2H3,(H,26,27)
InChIKeyOTHZQONBAMHJKW-UHFFFAOYSA-N
XLogP5.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.08
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-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 30388748
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904220
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8572691
[2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3938129
[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904218
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558698
[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 2540841
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 29316134
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
2-(2-ethoxy-4-formylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7820624
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate (CID 29242975) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1OCC.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is OTHZQONBAMHJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-3-5-12-30-18-11-10-15(13-19(18)29-4-2)21(28)31-14-20(27)26-17-9-7-6-8-16(17)22(23,24)25/h6-11,13H,3-5,12,14H2,1-2H3,(H,26,27).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 439.43 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 29242975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).