ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate

C21H18F3NO4S — CID 2822565

IUPACethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)nc2c(C(F)(F)F)cccc2c1Oc1ccc(OC)cc1
InChIInChI=1S/C21H18F3NO4S/c1-4-28-20(26)16-18(29-13-10-8-12(27-2)9-11-13)14-6-5-7-15(21(22,23)24)17(14)25-19(16)30-3/h5-11H,4H2,1-3H3
InChIKeyGCDWCIJHKXPCLM-UHFFFAOYSA-N
MW437.44 g/mol
LogP5.95
Rot. Bonds6

About ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 2822565) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID2822565
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Nameethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)nc2c(C(F)(F)F)cccc2c1Oc1ccc(OC)cc1
InChIInChI=1S/C21H18F3NO4S/c1-4-28-20(26)16-18(29-13-10-8-12(27-2)9-11-13)14-6-5-7-15(21(22,23)24)17(14)25-19(16)30-3/h5-11H,4H2,1-3H3
InChIKeyGCDWCIJHKXPCLM-UHFFFAOYSA-N
XLogP5.95
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate (CID 2822565) is ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1c(SC)nc2c(C(F)(F)F)cccc2c1Oc1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is GCDWCIJHKXPCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-4-28-20(26)16-18(29-13-10-8-12(27-2)9-11-13)14-6-5-7-15(21(22,23)24)17(14)25-19(16)30-3/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 437.44 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenoxy)-2-methylsulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 2822565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).