methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate

C18H19BF2O4 — CID 171111122

IUPACmethyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(F)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H19BF2O4/c1-17(2)18(3,4)25-19(24-17)15(21)11-13-10-14(20)8-6-12(13)7-9-16(22)23-5/h6,8,10-11H,1-5H3
InChIKeyDOYAFLOFTCLLQL-UHFFFAOYSA-N
MW348.15 g/mol
LogP3.29
Rot. Bonds2

About methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate

methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate (PubChem CID 171111122) has the molecular formula C18H19BF2O4 and a molecular weight of 348.15 g/mol. Its IUPAC name is methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
PubChem CID171111122
Molecular FormulaC18H19BF2O4
Molecular Weight348.15 g/mol
Exact Mass348.13
IUPAC Namemethyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(F)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H19BF2O4/c1-17(2)18(3,4)25-19(24-17)15(21)11-13-10-14(20)8-6-12(13)7-9-16(22)23-5/h6,8,10-11H,1-5H3
InChIKeyDOYAFLOFTCLLQL-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-cyclopropylethynyl)-5-fluorophenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111093
methyl 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
CID 171111121
2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole
CID 171111038
2-[2-(2-chloro-4-fluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109668
2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110990
methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate
CID 171111374
2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163320993
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile
CID 171111222
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111212

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate?
The IUPAC name of methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate (CID 171111122) is methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate?
The canonical SMILES for methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate is COC(=O)C#Cc1ccc(F)cc1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate?
The InChIKey is DOYAFLOFTCLLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BF2O4/c1-17(2)18(3,4)25-19(24-17)15(21)11-13-10-14(20)8-6-12(13)7-9-16(22)23-5/h6,8,10-11H,1-5H3.
What are the key properties of methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate?
methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate has a molecular weight of 348.15 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate is sourced from PubChem (CID 171111122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).