copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate

C22H15CuF3NO2 — CID 134845931

IUPACcopper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
SMILESCOC(=O)/[C-]=C(/N1C=Cc2ccccc2C1C#Cc1ccccc1)C(F)(F)F.[Cu+]
InChIInChI=1S/C22H15F3NO2.Cu/c1-28-21(27)15-20(22(23,24)25)26-14-13-17-9-5-6-10-18(17)19(26)12-11-16-7-3-2-4-8-16;/h2-10,13-14,19H,1H3;/q-1;+1
InChIKeyVGFNRJSWUCHMCW-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.49
Rot. Bonds2

About copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate

copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate (PubChem CID 134845931) has the molecular formula C22H15CuF3NO2 and a molecular weight of 445.91 g/mol. Its IUPAC name is copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate.

Molecular Properties

Compound Namecopper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
PubChem CID134845931
Molecular FormulaC22H15CuF3NO2
Molecular Weight445.91 g/mol
Exact Mass445.04
IUPAC Namecopper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
SMILESCOC(=O)/[C-]=C(/N1C=Cc2ccccc2C1C#Cc1ccccc1)C(F)(F)F.[Cu+]
InChIInChI=1S/C22H15F3NO2.Cu/c1-28-21(27)15-20(22(23,24)25)26-14-13-17-9-5-6-10-18(17)19(26)12-11-16-7-3-2-4-8-16;/h2-10,13-14,19H,1H3;/q-1;+1
InChIKeyVGFNRJSWUCHMCW-UHFFFAOYSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate with MolForge

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Related Compounds

methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 132606589
ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate
CID 129300752
2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate
CID 140524901
Methyl 1-[bis(4-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate
CID 141211774
Methyl 1-[bis(2-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate
CID 141211775
Methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate
CID 141211955
Dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate
CID 11187169
dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
CID 25058489
dimethyl (E)-2-[1-(3-methoxy-3-oxoprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44245284
dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389535
diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389538
diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389539

Frequently Asked Questions

What is the IUPAC name of copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate?
The IUPAC name of copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate (CID 134845931) is copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate.
What is the SMILES notation for copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate?
The canonical SMILES for copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate is COC(=O)/[C-]=C(/N1C=Cc2ccccc2C1C#Cc1ccccc1)C(F)(F)F.[Cu+].
What is the InChIKey of copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate?
The InChIKey is VGFNRJSWUCHMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3NO2.Cu/c1-28-21(27)15-20(22(23,24)25)26-14-13-17-9-5-6-10-18(17)19(26)12-11-16-7-3-2-4-8-16;/h2-10,13-14,19H,1H3;/q-1;+1.
What are the key properties of copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate?
copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate has a molecular weight of 445.91 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate is sourced from PubChem (CID 134845931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).