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

C18H20BBrO3 — CID 138987170

IUPAC2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Oc3ccc(Br)cc3)cc2)OC1(C)C
InChIInChI=1S/C18H20BBrO3/c1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16/h5-12H,1-4H3
InChIKeyHFSNDJODCBKJAO-UHFFFAOYSA-N
MW375.07 g/mol
LogP4.54
Rot. Bonds3

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

2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 138987170) has the molecular formula C18H20BBrO3 and a molecular weight of 375.07 g/mol. Its IUPAC name is 2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID138987170
Molecular FormulaC18H20BBrO3
Molecular Weight375.07 g/mol
Exact Mass374.07
IUPAC Name2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Oc3ccc(Br)cc3)cc2)OC1(C)C
InChIInChI=1S/C18H20BBrO3/c1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16/h5-12H,1-4H3
InChIKeyHFSNDJODCBKJAO-UHFFFAOYSA-N
XLogP4.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.07
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164893640
4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161154538
2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 59287315
2-[4-(4-fluorophenoxy)phenyl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
CID 123902177
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 67248701
1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;iodide
CID 158116304
2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86681306
1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine
CID 158161004
1-bromo-4-(4-bromophenoxy)benzene
CID 16305
methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160517787
1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
CID 162088914
2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1,3-thiazole
CID 174077936

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 138987170) is 2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(Oc3ccc(Br)cc3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HFSNDJODCBKJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BBrO3/c1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16/h5-12H,1-4H3.
What are the key properties of 2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 375.07 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 138987170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).