[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

C16H19ClF3NO5 — CID 7810848

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NCC(F)(F)F)cc(Cl)c1OCC(C)C
InChIInChI=1S/C16H19ClF3NO5/c1-9(2)6-25-14-11(17)4-10(5-12(14)24-3)15(23)26-7-13(22)21-8-16(18,19)20/h4-5,9H,6-8H2,1-3H3,(H,21,22)
InChIKeySOKFEPBLAJWJJF-UHFFFAOYSA-N
MW397.78 g/mol
LogP3.22
Rot. Bonds8

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7810848) has the molecular formula C16H19ClF3NO5 and a molecular weight of 397.78 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7810848
Molecular FormulaC16H19ClF3NO5
Molecular Weight397.78 g/mol
Exact Mass397.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NCC(F)(F)F)cc(Cl)c1OCC(C)C
InChIInChI=1S/C16H19ClF3NO5/c1-9(2)6-25-14-11(17)4-10(5-12(14)24-3)15(23)26-7-13(22)21-8-16(18,19)20/h4-5,9H,6-8H2,1-3H3,(H,21,22)
InChIKeySOKFEPBLAJWJJF-UHFFFAOYSA-N
XLogP3.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 42373924
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810879
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810876
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 41278695
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 41278675
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711741
[2-oxo-2-(propylamino)ethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 7684165
[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 17497937
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513424
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952401
N-[2-(tert-butylamino)-2-oxoethyl]-3-chloro-5-methoxy-4-(2-methylpropoxy)benzamide
CID 41276636
2-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]acetate
CID 7994307

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (CID 7810848) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OCC(=O)NCC(F)(F)F)cc(Cl)c1OCC(C)C.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is SOKFEPBLAJWJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3NO5/c1-9(2)6-25-14-11(17)4-10(5-12(14)24-3)15(23)26-7-13(22)21-8-16(18,19)20/h4-5,9H,6-8H2,1-3H3,(H,21,22).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 397.78 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7810848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).