ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate

C13H15F3O5 — CID 117493187

IUPACethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(OC)cc(C(F)(F)F)c1OC
InChIInChI=1S/C13H15F3O5/c1-4-21-12(18)10(17)8-5-7(19-2)6-9(11(8)20-3)13(14,15)16/h5-6,10,17H,4H2,1-3H3
InChIKeyMPZFUMKGVAJTOQ-UHFFFAOYSA-N
MW308.25 g/mol
LogP2.32
Rot. Bonds5

About ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate

ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate (PubChem CID 117493187) has the molecular formula C13H15F3O5 and a molecular weight of 308.25 g/mol. Its IUPAC name is ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
PubChem CID117493187
Molecular FormulaC13H15F3O5
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Nameethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(OC)cc(C(F)(F)F)c1OC
InChIInChI=1S/C13H15F3O5/c1-4-21-12(18)10(17)8-5-7(19-2)6-9(11(8)20-3)13(14,15)16/h5-6,10,17H,4H2,1-3H3
InChIKeyMPZFUMKGVAJTOQ-UHFFFAOYSA-N
XLogP2.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate
CID 117442001
ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117492085
ethyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-hydroxyacetate
CID 117361967
ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171249131
ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242404
1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 84706488
ethyl 2-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetate
CID 117489497
ethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108846
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate
CID 117484496
ethyl 2-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117481023
ethyl 2-(3-fluoro-2-methoxy-4-methylphenyl)-2-hydroxyacetate
CID 117357394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate (CID 117493187) is ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1cc(OC)cc(C(F)(F)F)c1OC.
What is the InChIKey of ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate?
The InChIKey is MPZFUMKGVAJTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O5/c1-4-21-12(18)10(17)8-5-7(19-2)6-9(11(8)20-3)13(14,15)16/h5-6,10,17H,4H2,1-3H3.
What are the key properties of ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate?
ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate has a molecular weight of 308.25 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 117493187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).