methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate

C21H27BFN3O6 — CID 171113986

IUPACmethyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2cc(OC)ccc2OC)nn1
InChIInChI=1S/C21H27BFN3O6/c1-20(2)21(3,4)32-22(31-20)18(23)15(11-26-12-16(24-25-26)19(27)30-7)14-10-13(28-5)8-9-17(14)29-6/h8-10,12H,11H2,1-7H3
InChIKeyPSSSPJQPYILUEY-UHFFFAOYSA-N
MW447.27 g/mol
LogP3.09
Rot. Bonds7

About methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate

methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate (PubChem CID 171113986) has the molecular formula C21H27BFN3O6 and a molecular weight of 447.27 g/mol. Its IUPAC name is methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate
PubChem CID171113986
Molecular FormulaC21H27BFN3O6
Molecular Weight447.27 g/mol
Exact Mass447.20
IUPAC Namemethyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2cc(OC)ccc2OC)nn1
InChIInChI=1S/C21H27BFN3O6/c1-20(2)21(3,4)32-22(31-20)18(23)15(11-26-12-16(24-25-26)19(27)30-7)14-10-13(28-5)8-9-17(14)29-6/h8-10,12H,11H2,1-7H3
InChIKeyPSSSPJQPYILUEY-UHFFFAOYSA-N
XLogP3.09
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[3-fluoro-2-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate
CID 171113945
ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate
CID 171113948
1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid
CID 171113950
methyl 1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241487
1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid
CID 171113961
1-(2,5-dimethoxyphenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110803
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495
methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate
CID 122241532
2-[4-ethoxy-1-fluoro-2-(5-fluoro-2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113183
methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate
CID 103107997
methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 56771333
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate (CID 171113986) is methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate is COC(=O)c1cn(CC(=C(F)B2OC(C)(C)C(C)(C)O2)c2cc(OC)ccc2OC)nn1.
What is the InChIKey of methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate?
The InChIKey is PSSSPJQPYILUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BFN3O6/c1-20(2)21(3,4)32-22(31-20)18(23)15(11-26-12-16(24-25-26)19(27)30-7)14-10-13(28-5)8-9-17(14)29-6/h8-10,12H,11H2,1-7H3.
What are the key properties of methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate?
methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate has a molecular weight of 447.27 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate is sourced from PubChem (CID 171113986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).