ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate

C20H18F3NO4 — CID 71549286

IUPACethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CCc2cc(-c3cccc(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C20H18F3NO4/c1-2-27-19(26)12-24-17-8-6-14(10-15(17)7-9-18(24)25)13-4-3-5-16(11-13)28-20(21,22)23/h3-6,8,10-11H,2,7,9,12H2,1H3
InChIKeyVLHGWIXESZRMCO-UHFFFAOYSA-N
MW393.36 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate

ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 71549286) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate
PubChem CID71549286
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Nameethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CCc2cc(-c3cccc(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C20H18F3NO4/c1-2-27-19(26)12-24-17-8-6-14(10-15(17)7-9-18(24)25)13-4-3-5-16(11-13)28-20(21,22)23/h3-6,8,10-11H,2,7,9,12H2,1H3
InChIKeyVLHGWIXESZRMCO-UHFFFAOYSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate (CID 71549286) is ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate is CCOC(=O)CN1C(=O)CCc2cc(-c3cccc(OC(F)(F)F)c3)ccc21.
What is the InChIKey of ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is VLHGWIXESZRMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-2-27-19(26)12-24-17-8-6-14(10-15(17)7-9-18(24)25)13-4-3-5-16(11-13)28-20(21,22)23/h3-6,8,10-11H,2,7,9,12H2,1H3.
What are the key properties of ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate?
ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate has a molecular weight of 393.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-oxo-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroquinolin-1-yl]acetate is sourced from PubChem (CID 71549286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).