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

C20H16F3NO3 — CID 86296266

IUPACethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OCc3cccc(C(F)(F)F)c3)ccc2c1
InChIInChI=1S/C20H16F3NO3/c1-2-26-19(25)15-9-14-6-7-17(10-18(14)24-11-15)27-12-13-4-3-5-16(8-13)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyGOTUZPDJKIODTK-UHFFFAOYSA-N
MW375.35 g/mol
LogP5.01
Rot. Bonds5

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

ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate (PubChem CID 86296266) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate
PubChem CID86296266
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Nameethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OCc3cccc(C(F)(F)F)c3)ccc2c1
InChIInChI=1S/C20H16F3NO3/c1-2-26-19(25)15-9-14-6-7-17(10-18(14)24-11-15)27-12-13-4-3-5-16(8-13)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyGOTUZPDJKIODTK-UHFFFAOYSA-N
XLogP5.01
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.35
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate?
The IUPAC name of ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate (CID 86296266) is ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OCc3cccc(C(F)(F)F)c3)ccc2c1.
What is the InChIKey of ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate?
The InChIKey is GOTUZPDJKIODTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3/c1-2-26-19(25)15-9-14-6-7-17(10-18(14)24-11-15)27-12-13-4-3-5-16(8-13)20(21,22)23/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate?
ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-3-carboxylate is sourced from PubChem (CID 86296266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).