ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate

C21H17ClF3NO4 — CID 13472710

IUPACethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(Oc2cc(C(F)(F)F)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C21H17ClF3NO4/c1-3-28-20(27)12(2)29-14-5-7-15(8-6-14)30-18-11-19(21(23,24)25)26-17-9-4-13(22)10-16(17)18/h4-12H,3H2,1-2H3
InChIKeyTVNWDQOPRWUORS-UHFFFAOYSA-N
MW439.82 g/mol
LogP6.03
Rot. Bonds6

About ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate

ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate (PubChem CID 13472710) has the molecular formula C21H17ClF3NO4 and a molecular weight of 439.82 g/mol. Its IUPAC name is ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate
PubChem CID13472710
Molecular FormulaC21H17ClF3NO4
Molecular Weight439.82 g/mol
Exact Mass439.08
IUPAC Nameethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(Oc2cc(C(F)(F)F)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C21H17ClF3NO4/c1-3-28-20(27)12(2)29-14-5-7-15(8-6-14)30-18-11-19(21(23,24)25)26-17-9-4-13(22)10-16(17)18/h4-12H,3H2,1-2H3
InChIKeyTVNWDQOPRWUORS-UHFFFAOYSA-N
XLogP6.03
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.82
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate (CID 13472710) is ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(Oc2cc(C(F)(F)F)nc3ccc(Cl)cc23)cc1.
What is the InChIKey of ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate?
The InChIKey is TVNWDQOPRWUORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO4/c1-3-28-20(27)12(2)29-14-5-7-15(8-6-14)30-18-11-19(21(23,24)25)26-17-9-4-13(22)10-16(17)18/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate?
ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate has a molecular weight of 439.82 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate is sourced from PubChem (CID 13472710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).