2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate

C25H31F3O3S — CID 165340867

IUPAC2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1c(F)cccc1-c1ccc(OCC)c(F)c1F
InChIInChI=1S/C25H31F3O3S/c1-4-7-9-17(5-2)16-31-22(29)14-15-32-25-19(10-8-11-20(25)26)18-12-13-21(30-6-3)24(28)23(18)27/h8,10-13,17H,4-7,9,14-16H2,1-3H3
InChIKeyNCXUXVKRPVTTEY-UHFFFAOYSA-N
MW468.58 g/mol
LogP7.41
Rot. Bonds13

About 2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate

2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate (PubChem CID 165340867) has the molecular formula C25H31F3O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate
PubChem CID165340867
Molecular FormulaC25H31F3O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1c(F)cccc1-c1ccc(OCC)c(F)c1F
InChIInChI=1S/C25H31F3O3S/c1-4-7-9-17(5-2)16-31-22(29)14-15-32-25-19(10-8-11-20(25)26)18-12-13-21(30-6-3)24(28)23(18)27/h8,10-13,17H,4-7,9,14-16H2,1-3H3
InChIKeyNCXUXVKRPVTTEY-UHFFFAOYSA-N
XLogP7.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate
CID 68748795
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate
CID 162530286
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
CID 150312948

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate (CID 165340867) is 2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1c(F)cccc1-c1ccc(OCC)c(F)c1F.
What is the InChIKey of 2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate?
The InChIKey is NCXUXVKRPVTTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O3S/c1-4-7-9-17(5-2)16-31-22(29)14-15-32-25-19(10-8-11-20(25)26)18-12-13-21(30-6-3)24(28)23(18)27/h8,10-13,17H,4-7,9,14-16H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate?
2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate has a molecular weight of 468.58 g/mol, XLogP of 7.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate is sourced from PubChem (CID 165340867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).