5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C18H21BBrNO3 — CID 164893517

IUPAC5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cc(OCc3ccccc3)ncc2Br)OC1(C)C
InChIInChI=1S/C18H21BBrNO3/c1-17(2)18(3,4)24-19(23-17)14-10-16(21-11-15(14)20)22-12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
InChIKeyYWNSZBHPTRVUDY-UHFFFAOYSA-N
MW390.09 g/mol
LogP3.72
Rot. Bonds4

About 5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 164893517) has the molecular formula C18H21BBrNO3 and a molecular weight of 390.09 g/mol. Its IUPAC name is 5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID164893517
Molecular FormulaC18H21BBrNO3
Molecular Weight390.09 g/mol
Exact Mass389.08
IUPAC Name5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cc(OCc3ccccc3)ncc2Br)OC1(C)C
InChIInChI=1S/C18H21BBrNO3/c1-17(2)18(3,4)24-19(23-17)14-10-16(21-11-15(14)20)22-12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
InChIKeyYWNSZBHPTRVUDY-UHFFFAOYSA-N
XLogP3.72
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.09
LogP ≤ 53.72
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

2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146035032
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
3-chloro-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 121235341
7-bromo-4-phenylmethoxy-1,3-benzoxazole;methane;4-phenylmethoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 160751206
2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172610275
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071
2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176548481
2-(5-tert-butyl-2-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895231
4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 67417952
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
2-bromo-5-phenylmethoxypyrazine
CID 46738200

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 164893517) is 5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cc(OCc3ccccc3)ncc2Br)OC1(C)C.
What is the InChIKey of 5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is YWNSZBHPTRVUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BBrNO3/c1-17(2)18(3,4)24-19(23-17)14-10-16(21-11-15(14)20)22-12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3.
What are the key properties of 5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 390.09 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 164893517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).