3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one

C23H15F3N2O2 — CID 2339209

IUPAC3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n1-c1ccccc1
InChIInChI=1S/C23H15F3N2O2/c24-23(25,26)15-7-6-8-16(13-15)27-14-20-18-11-4-5-12-19(18)21(29)28(22(20)30)17-9-2-1-3-10-17/h1-14,30H/b27-14+
InChIKeyKYKUHZLUOLNAKI-MZJWZYIUSA-N
MW408.38 g/mol
LogP5.47
Rot. Bonds3

About 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one

3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one (PubChem CID 2339209) has the molecular formula C23H15F3N2O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
PubChem CID2339209
Molecular FormulaC23H15F3N2O2
Molecular Weight408.38 g/mol
Exact Mass408.11
IUPAC Name3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n1-c1ccccc1
InChIInChI=1S/C23H15F3N2O2/c24-23(25,26)15-7-6-8-16(13-15)27-14-20-18-11-4-5-12-19(18)21(29)28(22(20)30)17-9-2-1-3-10-17/h1-14,30H/b27-14+
InChIKeyKYKUHZLUOLNAKI-MZJWZYIUSA-N
XLogP5.47
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one (CID 2339209) is 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n1-c1ccccc1.
What is the InChIKey of 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one?
The InChIKey is KYKUHZLUOLNAKI-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H15F3N2O2/c24-23(25,26)15-7-6-8-16(13-15)27-14-20-18-11-4-5-12-19(18)21(29)28(22(20)30)17-9-2-1-3-10-17/h1-14,30H/b27-14+.
What are the key properties of 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one?
3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one has a molecular weight of 408.38 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 2339209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).