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

C18H24BFO4 — CID 171113245

IUPAC2-[1-fluoro-2-(5-methylfuran-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)c1ccc(C)o1
InChIInChI=1S/C18H24BFO4/c1-7-11-21-12-10-14(15-9-8-13(2)22-15)16(20)19-23-17(3,4)18(5,6)24-19/h1,8-9H,10-12H2,2-6H3
InChIKeyYXAQQMDAKZGTAE-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.94
Rot. Bonds6

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

2-[1-fluoro-2-(5-methylfuran-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113245) has the molecular formula C18H24BFO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-[1-fluoro-2-(5-methylfuran-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-(5-methylfuran-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113245
Molecular FormulaC18H24BFO4
Molecular Weight334.20 g/mol
Exact Mass334.18
IUPAC Name2-[1-fluoro-2-(5-methylfuran-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)c1ccc(C)o1
InChIInChI=1S/C18H24BFO4/c1-7-11-21-12-10-14(15-9-8-13(2)22-15)16(20)19-23-17(3,4)18(5,6)24-19/h1,8-9H,10-12H2,2-6H3
InChIKeyYXAQQMDAKZGTAE-UHFFFAOYSA-N
XLogP3.94
TPSA40.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.94
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-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113236
2-[2-(2-chlorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112927
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-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113209
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-(furan-2-yl)-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113234
2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113088
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-4-methoxy-2-thiophen-3-ylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113275

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-(5-methylfuran-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-(5-methylfuran-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113245) is 2-[1-fluoro-2-(5-methylfuran-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-(5-methylfuran-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-(5-methylfuran-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)c1ccc(C)o1.
What is the InChIKey of 2-[1-fluoro-2-(5-methylfuran-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YXAQQMDAKZGTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BFO4/c1-7-11-21-12-10-14(15-9-8-13(2)22-15)16(20)19-23-17(3,4)18(5,6)24-19/h1,8-9H,10-12H2,2-6H3.
What are the key properties of 2-[1-fluoro-2-(5-methylfuran-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-(5-methylfuran-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 334.20 g/mol, XLogP of 3.94, 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-(5-methylfuran-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).