2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H22BBrO3 — CID 146035032

IUPAC2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(Br)c2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C19H22BBrO3/c1-18(2)19(3,4)24-20(23-18)15-11-8-12-16(21)17(15)22-13-14-9-6-5-7-10-14/h5-12H,13H2,1-4H3
InChIKeySFXILOOKTOPSGZ-UHFFFAOYSA-N
MW389.10 g/mol
LogP4.33
Rot. Bonds4

About 2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 146035032) has the molecular formula C19H22BBrO3 and a molecular weight of 389.10 g/mol. Its IUPAC name is 2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID146035032
Molecular FormulaC19H22BBrO3
Molecular Weight389.10 g/mol
Exact Mass388.08
IUPAC Name2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(Br)c2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C19H22BBrO3/c1-18(2)19(3,4)24-20(23-18)15-11-8-12-16(21)17(15)22-13-14-9-6-5-7-10-14/h5-12H,13H2,1-4H3
InChIKeySFXILOOKTOPSGZ-UHFFFAOYSA-N
XLogP4.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.10
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 164893517
2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate
CID 175894722
5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 160674054
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 67417952
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-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 135394964
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071
(3-bromo-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 91799383

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 146035032) is 2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(Br)c2OCc2ccccc2)OC1(C)C.
What is the InChIKey of 2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SFXILOOKTOPSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BBrO3/c1-18(2)19(3,4)24-20(23-18)15-11-8-12-16(21)17(15)22-13-14-9-6-5-7-10-14/h5-12H,13H2,1-4H3.
What are the key properties of 2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 389.10 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 146035032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).