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

C24H14F3N2O4- — CID 2341849

IUPAC2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate
SMILESO=C([O-])c1ccccc1/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C24H15F3N2O4/c25-24(26,27)14-6-5-7-15(12-14)29-21(30)17-9-2-1-8-16(17)19(22(29)31)13-28-20-11-4-3-10-18(20)23(32)33/h1-13,31H,(H,32,33)/p-1/b28-13+
InChIKeyKNJNFNPRBSFELI-XODNFHPESA-M
MW451.38 g/mol
LogP3.83
Rot. Bonds4

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

2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate (PubChem CID 2341849) has the molecular formula C24H14F3N2O4- and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate.

Molecular Properties

Compound Name2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate
PubChem CID2341849
Molecular FormulaC24H14F3N2O4-
Molecular Weight451.38 g/mol
Exact Mass451.09
IUPAC Name2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate
SMILESO=C([O-])c1ccccc1/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C24H15F3N2O4/c25-24(26,27)14-6-5-7-15(12-14)29-21(30)17-9-2-1-8-16(17)19(22(29)31)13-28-20-11-4-3-10-18(20)23(32)33/h1-13,31H,(H,32,33)/p-1/b28-13+
InChIKeyKNJNFNPRBSFELI-XODNFHPESA-M
XLogP3.83
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate?
The IUPAC name of 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate (CID 2341849) is 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate.
What is the SMILES notation for 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate?
The canonical SMILES for 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate is O=C([O-])c1ccccc1/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12.
What is the InChIKey of 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate?
The InChIKey is KNJNFNPRBSFELI-XODNFHPESA-M. The full InChI is InChI=1S/C24H15F3N2O4/c25-24(26,27)14-6-5-7-15(12-14)29-21(30)17-9-2-1-8-16(17)19(22(29)31)13-28-20-11-4-3-10-18(20)23(32)33/h1-13,31H,(H,32,33)/p-1/b28-13+.
What are the key properties of 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate?
2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate has a molecular weight of 451.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate is sourced from PubChem (CID 2341849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).