2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H28BFO4 — CID 164896051

IUPAC2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)Oc1c(OCc2ccccc2)cc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H28BFO4/c1-15(2)26-20-18(23-27-21(3,4)22(5,6)28-23)12-17(24)13-19(20)25-14-16-10-8-7-9-11-16/h7-13,15H,14H2,1-6H3
InChIKeyPWFLFKAYOLTFJP-UHFFFAOYSA-N
MW386.27 g/mol
LogP4.49
Rot. Bonds6

About 2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164896051) has the molecular formula C22H28BFO4 and a molecular weight of 386.27 g/mol. Its IUPAC name is 2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164896051
Molecular FormulaC22H28BFO4
Molecular Weight386.27 g/mol
Exact Mass386.21
IUPAC Name2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)Oc1c(OCc2ccccc2)cc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H28BFO4/c1-15(2)26-20-18(23-27-21(3,4)22(5,6)28-23)12-17(24)13-19(20)25-14-16-10-8-7-9-11-16/h7-13,15H,14H2,1-6H3
InChIKeyPWFLFKAYOLTFJP-UHFFFAOYSA-N
XLogP4.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249391
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide
CID 166594077
2-(5-tert-butyl-2-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895231
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146035032
4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140810430
1-methyl-3-phenylmethoxy-2-propan-2-yloxybenzene
CID 174337570
4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 67417952

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164896051) is 2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)Oc1c(OCc2ccccc2)cc(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PWFLFKAYOLTFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BFO4/c1-15(2)26-20-18(23-27-21(3,4)22(5,6)28-23)12-17(24)13-19(20)25-14-16-10-8-7-9-11-16/h7-13,15H,14H2,1-6H3.
What are the key properties of 2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 386.27 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164896051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).