2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H23BF2O4 — CID 113249696

IUPAC2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCCOc3cc(F)ccc3F)cc2)OC1(C)C
InChIInChI=1S/C20H23BF2O4/c1-19(2)20(3,4)27-21(26-19)14-5-8-16(9-6-14)24-11-12-25-18-13-15(22)7-10-17(18)23/h5-10,13H,11-12H2,1-4H3
InChIKeyDRIUOKDUTKHIDZ-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.72
Rot. Bonds6

About 2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 113249696) has the molecular formula C20H23BF2O4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID113249696
Molecular FormulaC20H23BF2O4
Molecular Weight376.21 g/mol
Exact Mass376.17
IUPAC Name2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCCOc3cc(F)ccc3F)cc2)OC1(C)C
InChIInChI=1S/C20H23BF2O4/c1-19(2)20(3,4)27-21(26-19)14-5-8-16(9-6-14)24-11-12-25-18-13-15(22)7-10-17(18)23/h5-10,13H,11-12H2,1-4H3
InChIKeyDRIUOKDUTKHIDZ-UHFFFAOYSA-N
XLogP3.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.72
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-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113267956
2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine
CID 59558599
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249640
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
CID 58473538
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249624
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 63269646
2-(2-butoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890832
2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66652582
4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane
CID 113249657
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-ol
CID 59217675

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 113249696) is 2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OCCOc3cc(F)ccc3F)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DRIUOKDUTKHIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BF2O4/c1-19(2)20(3,4)27-21(26-19)14-5-8-16(9-6-14)24-11-12-25-18-13-15(22)7-10-17(18)23/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 376.21 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 113249696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).