4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C25H19F3N2O2 — CID 3542357

IUPAC4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCc1ccc(C)c(/N=C/c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H19F3N2O2/c1-15-10-11-16(2)22(12-15)29-14-21-19-8-3-4-9-20(19)23(31)30(24(21)32)18-7-5-6-17(13-18)25(26,27)28/h3-14,32H,1-2H3/b29-14+
InChIKeyJMFXXWGXALGIEG-IPPBACCNSA-N
MW436.43 g/mol
LogP6.08
Rot. Bonds3

About 4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 3542357) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID3542357
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC Name4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCc1ccc(C)c(/N=C/c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H19F3N2O2/c1-15-10-11-16(2)22(12-15)29-14-21-19-8-3-4-9-20(19)23(31)30(24(21)32)18-7-5-6-17(13-18)25(26,27)28/h3-14,32H,1-2H3/b29-14+
InChIKeyJMFXXWGXALGIEG-IPPBACCNSA-N
XLogP6.08
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 56.08
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 4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 3542357) is 4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is Cc1ccc(C)c(/N=C/c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is JMFXXWGXALGIEG-IPPBACCNSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c1-15-10-11-16(2)22(12-15)29-14-21-19-8-3-4-9-20(19)23(31)30(24(21)32)18-7-5-6-17(13-18)25(26,27)28/h3-14,32H,1-2H3/b29-14+.
What are the key properties of 4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 436.43 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 3542357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).