ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate

C22H18ClF3O3S — CID 90418275

IUPACethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2sc(F)cc2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H18ClF3O3S/c1-2-28-21(27)8-3-13-9-17(24)22(18(25)10-13)29-12-19-16(11-20(26)30-19)14-4-6-15(23)7-5-14/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeySJFTYUIHFHKPTD-UHFFFAOYSA-N
MW454.90 g/mol
LogP6.56
Rot. Bonds8

About ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate

ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate (PubChem CID 90418275) has the molecular formula C22H18ClF3O3S and a molecular weight of 454.90 g/mol. Its IUPAC name is ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate
PubChem CID90418275
Molecular FormulaC22H18ClF3O3S
Molecular Weight454.90 g/mol
Exact Mass454.06
IUPAC Nameethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2sc(F)cc2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H18ClF3O3S/c1-2-28-21(27)8-3-13-9-17(24)22(18(25)10-13)29-12-19-16(11-20(26)30-19)14-4-6-15(23)7-5-14/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeySJFTYUIHFHKPTD-UHFFFAOYSA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.90
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90418017
3-[4-[[3-(4-ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
CID 85473365
ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate
CID 23136377
ethyl 3-[4-[[2-(4-ethylphenyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90418449
ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90405892
ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate
CID 156767959
ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate
CID 23136278
ethyl 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoate
CID 23136526
ethyl 3-[3,5-difluoro-4-[[5-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate
CID 90418425
ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate
CID 90118452
3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 45380639
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate (CID 90418275) is ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate is CCOC(=O)CCc1cc(F)c(OCc2sc(F)cc2-c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate?
The InChIKey is SJFTYUIHFHKPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3O3S/c1-2-28-21(27)8-3-13-9-17(24)22(18(25)10-13)29-12-19-16(11-20(26)30-19)14-4-6-15(23)7-5-14/h4-7,9-11H,2-3,8,12H2,1H3.
What are the key properties of ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate?
ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate has a molecular weight of 454.90 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate is sourced from PubChem (CID 90418275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).