ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate

C13H17FO3 — CID 141271178

IUPACethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate
SMILES[2H]C(Cc1ccc(O)c(F)c1CC)C(=O)OCC
InChIInChI=1S/C13H17FO3/c1-3-10-9(5-7-11(15)13(10)14)6-8-12(16)17-4-2/h5,7,15H,3-4,6,8H2,1-2H3/i8D
InChIKeyLSZJLFBGECOIDJ-BNEYPBHNSA-N
MW241.28 g/mol
LogP2.59
Rot. Bonds5

About ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate

ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate (PubChem CID 141271178) has the molecular formula C13H17FO3 and a molecular weight of 241.28 g/mol. Its IUPAC name is ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate
PubChem CID141271178
Molecular FormulaC13H17FO3
Molecular Weight241.28 g/mol
Exact Mass241.12
IUPAC Nameethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate
SMILES[2H]C(Cc1ccc(O)c(F)c1CC)C(=O)OCC
InChIInChI=1S/C13H17FO3/c1-3-10-9(5-7-11(15)13(10)14)6-8-12(16)17-4-2/h5,7,15H,3-4,6,8H2,1-2H3/i8D
InChIKeyLSZJLFBGECOIDJ-BNEYPBHNSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoic acid
CID 155926335
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
ethyl 2-(2-bromo-3-fluoro-6-hydroxyphenyl)acetate
CID 134631915
ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate
CID 155580080
ethyl 2-(2,3-dichloro-4-hydroxyphenyl)acetate
CID 171030250
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-(2-cyano-6-fluoro-3-hydroxyphenyl)acetate
CID 134653675
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 2-(4-chloro-3-fluoro-2-methylphenyl)acetate
CID 171030020
ethyl 5-(2,3,4-trifluorophenyl)pentanoate
CID 67632318
ethyl 2-(2-cyano-6-hydroxy-3-methylphenyl)acetate
CID 134632251
1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate
CID 139826733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate (CID 141271178) is ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate is [2H]C(Cc1ccc(O)c(F)c1CC)C(=O)OCC.
What is the InChIKey of ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate?
The InChIKey is LSZJLFBGECOIDJ-BNEYPBHNSA-N. The full InChI is InChI=1S/C13H17FO3/c1-3-10-9(5-7-11(15)13(10)14)6-8-12(16)17-4-2/h5,7,15H,3-4,6,8H2,1-2H3/i8D.
What are the key properties of ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate?
ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate has a molecular weight of 241.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 141271178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).