ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate

C13H13F3O3 — CID 170796694

IUPACethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c1-2-19-12(18)5-3-4-9-6-10(13(14,15)16)8-11(17)7-9/h3-4,6-8,17H,2,5H2,1H3
InChIKeyQZLXGXREYSBZCA-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.38
Rot. Bonds4

About ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate

ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate (PubChem CID 170796694) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate
PubChem CID170796694
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Nameethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c1-2-19-12(18)5-3-4-9-6-10(13(14,15)16)8-11(17)7-9/h3-4,6-8,17H,2,5H2,1H3
InChIKeyQZLXGXREYSBZCA-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
CID 170795714
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
N-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466014
ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate
CID 170797043
3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170501796
2-(4-ethoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170797046
2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170797045
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800244
ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate
CID 170796626
diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
CID 24881492
3-(1-ethoxyethenyl)-5-(trifluoromethyl)phenol
CID 165468349

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate?
The IUPAC name of ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate (CID 170796694) is ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate.
What is the SMILES notation for ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate?
The canonical SMILES for ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate is CCOC(=O)CC=Cc1cc(O)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate?
The InChIKey is QZLXGXREYSBZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-2-19-12(18)5-3-4-9-6-10(13(14,15)16)8-11(17)7-9/h3-4,6-8,17H,2,5H2,1H3.
What are the key properties of ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate?
ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate has a molecular weight of 274.24 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate is sourced from PubChem (CID 170796694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).