ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate

C26H19F3N2O4 — CID 2389978

IUPACethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3cccc(C(F)(F)F)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H19F3N2O4/c1-2-35-25(34)16-10-12-19(13-11-16)31-23(32)21-9-4-3-8-20(21)22(24(31)33)15-30-18-7-5-6-17(14-18)26(27,28)29/h3-15,33H,2H2,1H3/b30-15+
InChIKeyHIGZFTLXYIKCNU-FJEPWZHXSA-N
MW480.44 g/mol
LogP5.64
Rot. Bonds5

About ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate

ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate (PubChem CID 2389978) has the molecular formula C26H19F3N2O4 and a molecular weight of 480.44 g/mol. Its IUPAC name is ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate
PubChem CID2389978
Molecular FormulaC26H19F3N2O4
Molecular Weight480.44 g/mol
Exact Mass480.13
IUPAC Nameethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3cccc(C(F)(F)F)c3)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H19F3N2O4/c1-2-35-25(34)16-10-12-19(13-11-16)31-23(32)21-9-4-3-8-20(21)22(24(31)33)15-30-18-7-5-6-17(14-18)26(27,28)29/h3-15,33H,2H2,1H3/b30-15+
InChIKeyHIGZFTLXYIKCNU-FJEPWZHXSA-N
XLogP5.64
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate?
The IUPAC name of ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate (CID 2389978) is ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate is CCOC(=O)c1ccc(-n2c(O)c(/C=N/c3cccc(C(F)(F)F)c3)c3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate?
The InChIKey is HIGZFTLXYIKCNU-FJEPWZHXSA-N. The full InChI is InChI=1S/C26H19F3N2O4/c1-2-35-25(34)16-10-12-19(13-11-16)31-23(32)21-9-4-3-8-20(21)22(24(31)33)15-30-18-7-5-6-17(14-18)26(27,28)29/h3-15,33H,2H2,1H3/b30-15+.
What are the key properties of ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate?
ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate has a molecular weight of 480.44 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-hydroxy-1-oxo-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate is sourced from PubChem (CID 2389978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).