ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate

C13H15F3O3 — CID 90418520

IUPACethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(O)c(C)c1C(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-3-19-11(18)7-5-9-4-6-10(17)8(2)12(9)13(14,15)16/h4,6,17H,3,5,7H2,1-2H3
InChIKeySYBYECOZCLLVQY-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.22
Rot. Bonds4

About ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate

ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 90418520) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate
PubChem CID90418520
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Nameethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(O)c(C)c1C(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-3-19-11(18)7-5-9-4-6-10(17)8(2)12(9)13(14,15)16/h4,6,17H,3,5,7H2,1-2H3
InChIKeySYBYECOZCLLVQY-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate
CID 16386
Methyl di-t-butyl hydroxyhydrocinnamate
CID 62603
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CID 28310
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-ethylhexyl ester
CID 11486113
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, butyl ester
CID 12137778
(6-Hydroxybiphenyl-3-yl)acetic acid
CID 13025525
7-(4-Fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoic acid
CID 11024760
7-(4-Fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid
CID 15125097
7-(4-Fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid
CID 15125102
5-(1-Hydroxy-naphthalen-2-yl)-pentanoic acid ethyl ester
CID 15617917
7-(4-Fluorophenyl)-7-(6-hydroxy-3-hydroxymethyl-2,4,5-trimethylphenyl)heptanoic acid
CID 19936164
2-(2-Benzyl-4-hydroxyphenyl)acetic acid
CID 21339488

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate (CID 90418520) is ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CCc1ccc(O)c(C)c1C(F)(F)F.
What is the InChIKey of ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is SYBYECOZCLLVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-3-19-11(18)7-5-9-4-6-10(17)8(2)12(9)13(14,15)16/h4,6,17H,3,5,7H2,1-2H3.
What are the key properties of ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate?
ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 276.25 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 90418520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).