[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate

C19H18F3NO4 — CID 7796496

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C19H18F3NO4/c1-11-8-12(2)17(13(3)9-11)23-16(24)10-26-18(25)14-4-6-15(7-5-14)27-19(20,21)22/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyHLWMVAHYGVTVCZ-UHFFFAOYSA-N
MW381.35 g/mol
LogP4.31
Rot. Bonds5

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 7796496) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate
PubChem CID7796496
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C19H18F3NO4/c1-11-8-12(2)17(13(3)9-11)23-16(24)10-26-18(25)14-4-6-15(7-5-14)27-19(20,21)22/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyHLWMVAHYGVTVCZ-UHFFFAOYSA-N
XLogP4.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796481
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796392
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(dimethylamino)benzoate
CID 8534561
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylbenzoate
CID 7695929
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7373392
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-methylpyridine-3-carboxylate
CID 71823490
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate
CID 43018163
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-ethylbenzoate
CID 7364756
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
CID 2563049
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methyl-4-nitrobenzoate
CID 8013523
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-chlorobenzoate
CID 7483934

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate (CID 7796496) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is HLWMVAHYGVTVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-11-8-12(2)17(13(3)9-11)23-16(24)10-26-18(25)14-4-6-15(7-5-14)27-19(20,21)22/h4-9H,10H2,1-3H3,(H,23,24).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 381.35 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 7796496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).