2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H29BF2O4 — CID 171113200

IUPAC2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(OC)c(F)c1
InChIInChI=1S/C20H29BF2O4/c1-7-11-25-12-10-15(14-8-9-17(24-6)16(22)13-14)18(23)21-26-19(2,3)20(4,5)27-21/h8-9,13H,7,10-12H2,1-6H3
InChIKeyCKRLICLFKPLHSE-UHFFFAOYSA-N
MW382.26 g/mol
LogP4.96
Rot. Bonds8

About 2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113200) has the molecular formula C20H29BF2O4 and a molecular weight of 382.26 g/mol. Its IUPAC name is 2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113200
Molecular FormulaC20H29BF2O4
Molecular Weight382.26 g/mol
Exact Mass382.21
IUPAC Name2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(OC)c(F)c1
InChIInChI=1S/C20H29BF2O4/c1-7-11-25-12-10-15(14-8-9-17(24-6)16(22)13-14)18(23)21-26-19(2,3)20(4,5)27-21/h8-9,13H,7,10-12H2,1-6H3
InChIKeyCKRLICLFKPLHSE-UHFFFAOYSA-N
XLogP4.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 54.96
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'}

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Related Compounds

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-[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-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113194
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-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114611
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 105097300
2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112845
2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113249
2-[2-(2,3-dimethoxyphenyl)-1-fluoro-3-methylsulfanylprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114602
2-[1-fluoro-4-phenoxy-2-[4-(trifluoromethoxy)phenyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113170
1-(3-fluoro-4-methoxyphenyl)-2-propoxyethanol
CID 62797147
1,1,1,5-tetrafluoro-4-(4-propoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112327

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113200) is 2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(OC)c(F)c1.
What is the InChIKey of 2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CKRLICLFKPLHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BF2O4/c1-7-11-25-12-10-15(14-8-9-17(24-6)16(22)13-14)18(23)21-26-19(2,3)20(4,5)27-21/h8-9,13H,7,10-12H2,1-6H3.
What are the key properties of 2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 382.26 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).