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

C24H15F3N2O4 — CID 2341850

IUPAC2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoic acid
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)/b28-13+
InChIKeyKNJNFNPRBSFELI-XODNFHPESA-N
MW452.39 g/mol
LogP5.16
Rot. Bonds4

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

2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoic acid (PubChem CID 2341850) has the molecular formula C24H15F3N2O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoic acid
PubChem CID2341850
Molecular FormulaC24H15F3N2O4
Molecular Weight452.39 g/mol
Exact Mass452.10
IUPAC Name2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoic acid
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)/b28-13+
InChIKeyKNJNFNPRBSFELI-XODNFHPESA-N
XLogP5.16
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]benzoic acid?
The IUPAC name of 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoic acid (CID 2341850) is 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoic acid?
The canonical SMILES for 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoic acid 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]benzoic acid?
The InChIKey is KNJNFNPRBSFELI-XODNFHPESA-N. 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)/b28-13+.
What are the key properties of 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoic acid?
2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoic acid has a molecular weight of 452.39 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]benzoic acid is sourced from PubChem (CID 2341850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).