ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate

C13H15F3O4 — CID 134632476

IUPACethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(OC(F)(F)F)c1OC
InChIInChI=1S/C13H15F3O4/c1-3-19-11(17)8-7-9-5-4-6-10(12(9)18-2)20-13(14,15)16/h4-6H,3,7-8H2,1-2H3
InChIKeyXTYRLGMHBNYQAO-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.09
Rot. Bonds6

About ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate

ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 134632476) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate
PubChem CID134632476
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Nameethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(OC(F)(F)F)c1OC
InChIInChI=1S/C13H15F3O4/c1-3-19-11(17)8-7-9-5-4-6-10(12(9)18-2)20-13(14,15)16/h4-6H,3,7-8H2,1-2H3
InChIKeyXTYRLGMHBNYQAO-UHFFFAOYSA-N
XLogP3.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-methoxy-2-methylphenyl)propanoate
CID 68850412
ethyl 2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638969
ethyl 3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632480
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
2-hydroxyethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563336
ethyl 2-[2-formyl-3-(trifluoromethoxy)phenyl]acetate
CID 170998207
[3-(trifluoromethyl)phenyl]methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55368745
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
2-phenylethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 66702130
ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate
CID 134632420
ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
CID 134444752
2-[2-ethoxy-3-(trifluoromethoxy)phenyl]ethanamine
CID 66967533

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate (CID 134632476) is ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)CCc1cccc(OC(F)(F)F)c1OC.
What is the InChIKey of ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is XTYRLGMHBNYQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-3-19-11(17)8-7-9-5-4-6-10(12(9)18-2)20-13(14,15)16/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate?
ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 292.25 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 134632476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).