2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate

C23H34N2O3S — CID 138618914

IUPAC2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc(OC)cc(-c2cnn(CC)c2)c1
InChIInChI=1S/C23H34N2O3S/c1-5-8-9-18(6-2)17-28-23(26)10-11-29-22-13-19(12-21(14-22)27-4)20-15-24-25(7-3)16-20/h12-16,18H,5-11,17H2,1-4H3
InChIKeyLLOZGYUEQNFDJQ-UHFFFAOYSA-N
MW418.60 g/mol
LogP5.82
Rot. Bonds13

About 2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate

2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate (PubChem CID 138618914) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is 2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate
PubChem CID138618914
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc(OC)cc(-c2cnn(CC)c2)c1
InChIInChI=1S/C23H34N2O3S/c1-5-8-9-18(6-2)17-28-23(26)10-11-29-22-13-19(12-21(14-22)27-4)20-15-24-25(7-3)16-20/h12-16,18H,5-11,17H2,1-4H3
InChIKeyLLOZGYUEQNFDJQ-UHFFFAOYSA-N
XLogP5.82
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
1-ethyl-4-[3-methoxy-5-[3-[4-(2-methoxy-5-propan-2-ylphenyl)pyrazol-1-yl]propylsulfanyl]phenyl]pyrazole
CID 174282664
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957
2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59581037
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate
CID 67015876
2-ethylhexyl 3-(2,5-dimethoxyphenyl)propanoate
CID 66702447
2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate
CID 172603927

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate (CID 138618914) is 2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1cc(OC)cc(-c2cnn(CC)c2)c1.
What is the InChIKey of 2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate?
The InChIKey is LLOZGYUEQNFDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3S/c1-5-8-9-18(6-2)17-28-23(26)10-11-29-22-13-19(12-21(14-22)27-4)20-15-24-25(7-3)16-20/h12-16,18H,5-11,17H2,1-4H3.
What are the key properties of 2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate?
2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate has a molecular weight of 418.60 g/mol, XLogP of 5.82, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate is sourced from PubChem (CID 138618914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).