ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate

C21H18F3NO3S — CID 19087777

IUPACethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OCc2ccc3ccccc3n2)c(SC(F)(F)F)c1
InChIInChI=1S/C21H18F3NO3S/c1-2-27-20(26)12-14-7-10-18(19(11-14)29-21(22,23)24)28-13-16-9-8-15-5-3-4-6-17(15)25-16/h3-11H,2,12-13H2,1H3
InChIKeyRSTAWPOUKVCMLE-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.53
Rot. Bonds7

About ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 19087777) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID19087777
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Nameethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OCc2ccc3ccccc3n2)c(SC(F)(F)F)c1
InChIInChI=1S/C21H18F3NO3S/c1-2-27-20(26)12-14-7-10-18(19(11-14)29-21(22,23)24)28-13-16-9-8-15-5-3-4-6-17(15)25-16/h3-11H,2,12-13H2,1H3
InChIKeyRSTAWPOUKVCMLE-UHFFFAOYSA-N
XLogP5.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 19087804
methyl 2-[3-propyl-4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 19087783
2-oxo-3-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 57171744
ethyl 5-[4-phenylmethoxy-3-(quinolin-2-ylmethoxy)phenyl]pentanoate
CID 20597952
1-[4-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 118809816
(2-methoxy-2-oxoethyl) 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 14500249
3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide
CID 19087778
4-methoxy-3-(quinolin-2-ylmethoxy)benzoic acid
CID 5074844
[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 61389098
cyclopropyl 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 123636048
ethyl 2-[propan-2-yl(quinolin-2-ylmethyl)amino]acetate
CID 62027380
2-methyl-6-propyl-3-(quinolin-2-ylmethoxy)phenol
CID 57174515

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate (CID 19087777) is ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1ccc(OCc2ccc3ccccc3n2)c(SC(F)(F)F)c1.
What is the InChIKey of ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is RSTAWPOUKVCMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-2-27-20(26)12-14-7-10-18(19(11-14)29-21(22,23)24)28-13-16-9-8-15-5-3-4-6-17(15)25-16/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 421.44 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 19087777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).