2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate

C24H28FNO2S — CID 90075787

IUPAC2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(-c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C24H28FNO2S/c1-3-5-6-18(4-2)17-28-24(27)13-14-29-21-11-12-22(23(25)15-21)20-9-7-19(16-26)8-10-20/h7-12,15,18H,3-6,13-14,17H2,1-2H3
InChIKeyVVGPXTGMYUUMDU-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.61
Rot. Bonds11

About 2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate

2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate (PubChem CID 90075787) has the molecular formula C24H28FNO2S and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate
PubChem CID90075787
Molecular FormulaC24H28FNO2S
Molecular Weight413.56 g/mol
Exact Mass413.18
IUPAC Name2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(-c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C24H28FNO2S/c1-3-5-6-18(4-2)17-28-24(27)13-14-29-21-11-12-22(23(25)15-21)20-9-7-19(16-26)8-10-20/h7-12,15,18H,3-6,13-14,17H2,1-2H3
InChIKeyVVGPXTGMYUUMDU-UHFFFAOYSA-N
XLogP6.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate (CID 90075787) is 2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1ccc(-c2ccc(C#N)cc2)c(F)c1.
What is the InChIKey of 2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate?
The InChIKey is VVGPXTGMYUUMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO2S/c1-3-5-6-18(4-2)17-28-24(27)13-14-29-21-11-12-22(23(25)15-21)20-9-7-19(16-26)8-10-20/h7-12,15,18H,3-6,13-14,17H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate?
2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate has a molecular weight of 413.56 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[4-(4-cyanophenyl)-3-fluorophenyl]sulfanylpropanoate is sourced from PubChem (CID 90075787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).