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

C25H17F3N2O4 — CID 5001675

IUPACmethyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C25H17F3N2O4/c1-34-24(33)19-11-4-5-12-21(19)29-14-20-17-9-2-3-10-18(17)22(31)30(23(20)32)16-8-6-7-15(13-16)25(26,27)28/h2-14,32H,1H3/b29-14+
InChIKeyKXCMAIZVKZVTIS-IPPBACCNSA-N
MW466.42 g/mol
LogP5.25
Rot. Bonds4

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

methyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate (PubChem CID 5001675) has the molecular formula C25H17F3N2O4 and a molecular weight of 466.42 g/mol. Its IUPAC name is methyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate
PubChem CID5001675
Molecular FormulaC25H17F3N2O4
Molecular Weight466.42 g/mol
Exact Mass466.11
IUPAC Namemethyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C25H17F3N2O4/c1-34-24(33)19-11-4-5-12-21(19)29-14-20-17-9-2-3-10-18(17)22(31)30(23(20)32)16-8-6-7-15(13-16)25(26,27)28/h2-14,32H,1H3/b29-14+
InChIKeyKXCMAIZVKZVTIS-IPPBACCNSA-N
XLogP5.25
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 4571840
CID 4571840
CID 4458241
CID 4458241
CID 571198
CID 571198
CID 4625833
CID 4625833
CID 144572427
CID 144572427
CID 149190914
CID 149190914
CID 1803571
CID 1803571
CID 138115729
CID 138115729
CID 2341849
CID 2341849
CID 2341850
CID 2341850
CID 2389922
CID 2389922
CID 2389978
CID 2389978

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate?
The IUPAC name of methyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate (CID 5001675) is methyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate.
What is the SMILES notation for methyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate?
The canonical SMILES for methyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate is COC(=O)c1ccccc1/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate?
The InChIKey is KXCMAIZVKZVTIS-IPPBACCNSA-N. The full InChI is InChI=1S/C25H17F3N2O4/c1-34-24(33)19-11-4-5-12-21(19)29-14-20-17-9-2-3-10-18(17)22(31)30(23(20)32)16-8-6-7-15(13-16)25(26,27)28/h2-14,32H,1H3/b29-14+.
What are the key properties of methyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate?
methyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate has a molecular weight of 466.42 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzoate is sourced from PubChem (CID 5001675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).