ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate

C23H30O4S — CID 15229872

IUPACethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCSc2cc(C)c(O)c(C)c2C)cc1
InChIInChI=1S/C23H30O4S/c1-7-26-22(25)23(5,6)27-19-10-8-18(9-11-19)12-13-28-20-14-15(2)21(24)17(4)16(20)3/h8-11,14,24H,7,12-13H2,1-6H3
InChIKeyZUZFKGZNCLXEHK-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.37
Rot. Bonds8

About ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate (PubChem CID 15229872) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate
PubChem CID15229872
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Nameethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCSc2cc(C)c(O)c(C)c2C)cc1
InChIInChI=1S/C23H30O4S/c1-7-26-22(25)23(5,6)27-19-10-8-18(9-11-19)12-13-28-20-14-15(2)21(24)17(4)16(20)3/h8-11,14,24H,7,12-13H2,1-6H3
InChIKeyZUZFKGZNCLXEHK-UHFFFAOYSA-N
XLogP5.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 22671925
ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
CID 59015968
ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
CID 159171684
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
CID 21494895
ethyl 2-methyl-2-[4-[2-[[2-methyl-2-(3-methylphenoxy)propanoyl]amino]ethyl]phenoxy]propanoate
CID 21322656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate (CID 15229872) is ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(CCSc2cc(C)c(O)c(C)c2C)cc1.
What is the InChIKey of ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate?
The InChIKey is ZUZFKGZNCLXEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4S/c1-7-26-22(25)23(5,6)27-19-10-8-18(9-11-19)12-13-28-20-14-15(2)21(24)17(4)16(20)3/h8-11,14,24H,7,12-13H2,1-6H3.
What are the key properties of ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate has a molecular weight of 402.56 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(4-hydroxy-2,3,5-trimethylphenyl)sulfanylethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 15229872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).