2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H28BFO4 — CID 70816484

IUPAC2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(COCCOCc3ccccc3)c(F)c2)OC1(C)C
InChIInChI=1S/C22H28BFO4/c1-21(2)22(3,4)28-23(27-21)19-11-10-18(20(24)14-19)16-26-13-12-25-15-17-8-6-5-7-9-17/h5-11,14H,12-13,15-16H2,1-4H3
InChIKeyUBNFPQFUELHQGX-UHFFFAOYSA-N
MW386.27 g/mol
LogP3.86
Rot. Bonds8

About 2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 70816484) has the molecular formula C22H28BFO4 and a molecular weight of 386.27 g/mol. Its IUPAC name is 2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID70816484
Molecular FormulaC22H28BFO4
Molecular Weight386.27 g/mol
Exact Mass386.21
IUPAC Name2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(COCCOCc3ccccc3)c(F)c2)OC1(C)C
InChIInChI=1S/C22H28BFO4/c1-21(2)22(3,4)28-23(27-21)19-11-10-18(20(24)14-19)16-26-13-12-25-15-17-8-6-5-7-9-17/h5-11,14H,12-13,15-16H2,1-4H3
InChIKeyUBNFPQFUELHQGX-UHFFFAOYSA-N
XLogP3.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 53.86
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'}

Analyze 2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172610275
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 86664744
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 154394877
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
CID 58195019
2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid
CID 87090023

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 70816484) is 2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(COCCOCc3ccccc3)c(F)c2)OC1(C)C.
What is the InChIKey of 2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UBNFPQFUELHQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BFO4/c1-21(2)22(3,4)28-23(27-21)19-11-10-18(20(24)14-19)16-26-13-12-25-15-17-8-6-5-7-9-17/h5-11,14H,12-13,15-16H2,1-4H3.
What are the key properties of 2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 386.27 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 70816484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).