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

C21H32BFO5 — CID 171113101

IUPAC2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H32BFO5/c1-8-10-26-11-9-18(15-12-16(24-6)14-17(13-15)25-7)19(23)22-27-20(2,3)21(4,5)28-22/h12-14H,8-11H2,1-7H3
InChIKeyBTYZUZWKEDFZCT-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.83
Rot. Bonds9

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

2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113101) has the molecular formula C21H32BFO5 and a molecular weight of 394.29 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113101
Molecular FormulaC21H32BFO5
Molecular Weight394.29 g/mol
Exact Mass394.23
IUPAC Name2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H32BFO5/c1-8-10-26-11-9-18(15-12-16(24-6)14-17(13-15)25-7)19(23)22-27-20(2,3)21(4,5)28-22/h12-14H,8-11H2,1-7H3
InChIKeyBTYZUZWKEDFZCT-UHFFFAOYSA-N
XLogP4.83
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113200
2-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112982
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-(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-(3,4-difluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113177
2-(1-fluoro-4-methoxy-2-thiophen-3-ylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113275
2-[2-(3-bromophenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113032
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-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112845
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-4-phenoxy-2-[4-(trifluoromethoxy)phenyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113170

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113101) is 2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cc(OC)cc(OC)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BTYZUZWKEDFZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BFO5/c1-8-10-26-11-9-18(15-12-16(24-6)14-17(13-15)25-7)19(23)22-27-20(2,3)21(4,5)28-22/h12-14H,8-11H2,1-7H3.
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 394.29 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).