methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate

C21H20F3NO3 — CID 168904898

IUPACmethyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate
SMILESCCC1=CN(C)c2cc(C(=O)OC)cc(-c3ccc(OC(F)(F)F)cc3)c2C1
InChIInChI=1S/C21H20F3NO3/c1-4-13-9-18-17(14-5-7-16(8-6-14)28-21(22,23)24)10-15(20(26)27-3)11-19(18)25(2)12-13/h5-8,10-12H,4,9H2,1-3H3
InChIKeyWTXAIWZTJIMZGB-UHFFFAOYSA-N
MW391.39 g/mol
LogP5.32
Rot. Bonds4

About methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate

methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate (PubChem CID 168904898) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate
PubChem CID168904898
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Namemethyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate
SMILESCCC1=CN(C)c2cc(C(=O)OC)cc(-c3ccc(OC(F)(F)F)cc3)c2C1
InChIInChI=1S/C21H20F3NO3/c1-4-13-9-18-17(14-5-7-16(8-6-14)28-21(22,23)24)10-15(20(26)27-3)11-19(18)25(2)12-13/h5-8,10-12H,4,9H2,1-3H3
InChIKeyWTXAIWZTJIMZGB-UHFFFAOYSA-N
XLogP5.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate?
The IUPAC name of methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate (CID 168904898) is methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate?
The canonical SMILES for methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate is CCC1=CN(C)c2cc(C(=O)OC)cc(-c3ccc(OC(F)(F)F)cc3)c2C1.
What is the InChIKey of methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate?
The InChIKey is WTXAIWZTJIMZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-4-13-9-18-17(14-5-7-16(8-6-14)28-21(22,23)24)10-15(20(26)27-3)11-19(18)25(2)12-13/h5-8,10-12H,4,9H2,1-3H3.
What are the key properties of methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate?
methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate has a molecular weight of 391.39 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate is sourced from PubChem (CID 168904898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).