2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H22BFO4 — CID 171113236

IUPAC2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccco1
InChIInChI=1S/C17H22BFO4/c1-6-10-20-12-9-13(14-8-7-11-21-14)15(19)18-22-16(2,3)17(4,5)23-18/h1,7-8,11H,9-10,12H2,2-5H3
InChIKeyQZXYDRZZTASPRM-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.63
Rot. Bonds6

About 2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113236) has the molecular formula C17H22BFO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is 2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113236
Molecular FormulaC17H22BFO4
Molecular Weight320.17 g/mol
Exact Mass320.16
IUPAC Name2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccco1
InChIInChI=1S/C17H22BFO4/c1-6-10-20-12-9-13(14-8-7-11-21-14)15(19)18-22-16(2,3)17(4,5)23-18/h1,7-8,11H,9-10,12H2,2-5H3
InChIKeyQZXYDRZZTASPRM-UHFFFAOYSA-N
XLogP3.63
TPSA40.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-fluoro-2-(furan-2-yl)-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113234
2-[1-fluoro-2-(5-methylfuran-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113245
2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113209
2-[2-(3,4-difluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113177
2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113195
2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113015
2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113194
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964
2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113101
2-[4-ethoxy-1-fluoro-2-(5-fluoro-2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113183
2-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112982
2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113200

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113236) is 2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C#CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccco1.
What is the InChIKey of 2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QZXYDRZZTASPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFO4/c1-6-10-20-12-9-13(14-8-7-11-21-14)15(19)18-22-16(2,3)17(4,5)23-18/h1,7-8,11H,9-10,12H2,2-5H3.
What are the key properties of 2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 320.17 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).