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

C20H27BF2O4 — CID 171113194

IUPAC2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cccc(F)c1OC
InChIInChI=1S/C20H27BF2O4/c1-7-12-25-13-11-15(14-9-8-10-16(22)17(14)24-6)18(23)21-26-19(2,3)20(4,5)27-21/h7-10H,1,11-13H2,2-6H3
InChIKeyGOEPOGHNVVSREI-UHFFFAOYSA-N
MW380.24 g/mol
LogP4.74
Rot. Bonds8

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

2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113194) has the molecular formula C20H27BF2O4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113194
Molecular FormulaC20H27BF2O4
Molecular Weight380.24 g/mol
Exact Mass380.20
IUPAC Name2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cccc(F)c1OC
InChIInChI=1S/C20H27BF2O4/c1-7-12-25-13-11-15(14-9-8-10-16(22)17(14)24-6)18(23)21-26-19(2,3)20(4,5)27-21/h7-10H,1,11-13H2,2-6H3
InChIKeyGOEPOGHNVVSREI-UHFFFAOYSA-N
XLogP4.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 54.74
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113064
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-(2,3-dimethoxyphenyl)-1-fluoro-3-methylsulfanylprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114602
2-[2-(2-chlorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112927
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-(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
2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114611
2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113111
2-[2-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113116

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 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) is 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cccc(F)c1OC.
What is the InChIKey of 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GOEPOGHNVVSREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BF2O4/c1-7-12-25-13-11-15(14-9-8-10-16(22)17(14)24-6)18(23)21-26-19(2,3)20(4,5)27-21/h7-10H,1,11-13H2,2-6H3.
What are the key properties of 2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 380.24 g/mol, XLogP of 4.74, 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-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).