ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate

C20H15F4NO3 — CID 86296270

IUPACethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OCc3ccc(F)c(C(F)(F)F)c3)ccc2c1
InChIInChI=1S/C20H15F4NO3/c1-2-27-19(26)14-8-13-4-5-15(9-18(13)25-10-14)28-11-12-3-6-17(21)16(7-12)20(22,23)24/h3-10H,2,11H2,1H3
InChIKeyXUPWPMBLEQJSGQ-UHFFFAOYSA-N
MW393.34 g/mol
LogP5.15
Rot. Bonds5

About ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate

ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate (PubChem CID 86296270) has the molecular formula C20H15F4NO3 and a molecular weight of 393.34 g/mol. Its IUPAC name is ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate
PubChem CID86296270
Molecular FormulaC20H15F4NO3
Molecular Weight393.34 g/mol
Exact Mass393.10
IUPAC Nameethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OCc3ccc(F)c(C(F)(F)F)c3)ccc2c1
InChIInChI=1S/C20H15F4NO3/c1-2-27-19(26)14-8-13-4-5-15(9-18(13)25-10-14)28-11-12-3-6-17(21)16(7-12)20(22,23)24/h3-10H,2,11H2,1H3
InChIKeyXUPWPMBLEQJSGQ-UHFFFAOYSA-N
XLogP5.15
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.34
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate?
The IUPAC name of ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate (CID 86296270) is ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OCc3ccc(F)c(C(F)(F)F)c3)ccc2c1.
What is the InChIKey of ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate?
The InChIKey is XUPWPMBLEQJSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO3/c1-2-27-19(26)14-8-13-4-5-15(9-18(13)25-10-14)28-11-12-3-6-17(21)16(7-12)20(22,23)24/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate?
ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate has a molecular weight of 393.34 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate is sourced from PubChem (CID 86296270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).