4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine

C18H22BNO3 — CID 67417952

IUPAC4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
SMILESCC1(C)OB(c2ccccc2OCc2ccncc2)OC1(C)C
InChIInChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-7-5-6-8-16(15)21-13-14-9-11-20-12-10-14/h5-12H,13H2,1-4H3
InChIKeyBEYQSDKRSSJQSO-UHFFFAOYSA-N
MW311.19 g/mol
LogP2.96
Rot. Bonds4

About 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine

4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine (PubChem CID 67417952) has the molecular formula C18H22BNO3 and a molecular weight of 311.19 g/mol. Its IUPAC name is 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine.

Molecular Properties

Compound Name4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
PubChem CID67417952
Molecular FormulaC18H22BNO3
Molecular Weight311.19 g/mol
Exact Mass311.17
IUPAC Name4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
SMILESCC1(C)OB(c2ccccc2OCc2ccncc2)OC1(C)C
InChIInChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-7-5-6-8-16(15)21-13-14-9-11-20-12-10-14/h5-12H,13H2,1-4H3
InChIKeyBEYQSDKRSSJQSO-UHFFFAOYSA-N
XLogP2.96
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 52.96
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-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 70958433
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584
2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 156594432
3-chloro-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 121235341
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 155906180
2-(pyridin-4-ylmethoxy)aniline
CID 16788077
6-(dimethylamino)-N-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]hexanamide
CID 175909307
2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146035032
2-(5-tert-butyl-2-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895231
trifluoro-[2-(pyridin-4-ylmethoxy)phenyl]boranuide
CID 63677237

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine?
The IUPAC name of 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine (CID 67417952) is 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine.
What is the SMILES notation for 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine?
The canonical SMILES for 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine is CC1(C)OB(c2ccccc2OCc2ccncc2)OC1(C)C.
What is the InChIKey of 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine?
The InChIKey is BEYQSDKRSSJQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-7-5-6-8-16(15)21-13-14-9-11-20-12-10-14/h5-12H,13H2,1-4H3.
What are the key properties of 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine?
4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine has a molecular weight of 311.19 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine is sourced from PubChem (CID 67417952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).