ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate

C20H16F3NO4 — CID 46884042

IUPACethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(OC)ccc2c1=O
InChIInChI=1S/C20H16F3NO4/c1-3-28-19(26)16-17(11-5-4-6-12(9-11)20(21,22)23)24-15-10-13(27-2)7-8-14(15)18(16)25/h4-10H,3H2,1-2H3,(H,24,25)
InChIKeyYHIIITVTYPNCIC-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.40
Rot. Bonds4

About ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate

ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate (PubChem CID 46884042) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate
PubChem CID46884042
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Nameethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(OC)ccc2c1=O
InChIInChI=1S/C20H16F3NO4/c1-3-28-19(26)16-17(11-5-4-6-12(9-11)20(21,22)23)24-15-10-13(27-2)7-8-14(15)18(16)25/h4-10H,3H2,1-2H3,(H,24,25)
InChIKeyYHIIITVTYPNCIC-UHFFFAOYSA-N
XLogP4.40
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate (CID 46884042) is ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(OC)ccc2c1=O.
What is the InChIKey of ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate?
The InChIKey is YHIIITVTYPNCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-3-28-19(26)16-17(11-5-4-6-12(9-11)20(21,22)23)24-15-10-13(27-2)7-8-14(15)18(16)25/h4-10H,3H2,1-2H3,(H,24,25).
What are the key properties of ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate?
ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 46884042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).