ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate

C22H19F3N2O5 — CID 2149409

IUPACethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C22H19F3N2O5/c1-2-31-20(29)13-32-18-9-5-6-15-14(18)10-11-27(21(15)30)12-19(28)26-17-8-4-3-7-16(17)22(23,24)25/h3-11H,2,12-13H2,1H3,(H,26,28)
InChIKeyQOJBPEYMXDOWOW-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.60
Rot. Bonds7

About ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate

ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate (PubChem CID 2149409) has the molecular formula C22H19F3N2O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate
PubChem CID2149409
Molecular FormulaC22H19F3N2O5
Molecular Weight448.40 g/mol
Exact Mass448.12
IUPAC Nameethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C22H19F3N2O5/c1-2-31-20(29)13-32-18-9-5-6-15-14(18)10-11-27(21(15)30)12-19(28)26-17-8-4-3-7-16(17)22(23,24)25/h3-11H,2,12-13H2,1H3,(H,26,28)
InChIKeyQOJBPEYMXDOWOW-UHFFFAOYSA-N
XLogP3.60
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate (CID 2149409) is ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate is CCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)ccc12.
What is the InChIKey of ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate?
The InChIKey is QOJBPEYMXDOWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5/c1-2-31-20(29)13-32-18-9-5-6-15-14(18)10-11-27(21(15)30)12-19(28)26-17-8-4-3-7-16(17)22(23,24)25/h3-11H,2,12-13H2,1H3,(H,26,28).
What are the key properties of ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate?
ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate has a molecular weight of 448.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxyacetate is sourced from PubChem (CID 2149409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).