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

C20H25BO3 — CID 134686817

IUPAC4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCC(Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1
InChIInChI=1S/C20H25BO3/c1-15(16-9-7-6-8-10-16)22-18-13-11-17(12-14-18)21-23-19(2,3)20(4,5)24-21/h6-15H,1-5H3
InChIKeyMHLKNKNUKDKBCL-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.13
Rot. Bonds4

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

4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane (PubChem CID 134686817) has the molecular formula C20H25BO3 and a molecular weight of 324.23 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane
PubChem CID134686817
Molecular FormulaC20H25BO3
Molecular Weight324.23 g/mol
Exact Mass324.19
IUPAC Name4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCC(Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1
InChIInChI=1S/C20H25BO3/c1-15(16-9-7-6-8-10-16)22-18-13-11-17(12-14-18)21-23-19(2,3)20(4,5)24-21/h6-15H,1-5H3
InChIKeyMHLKNKNUKDKBCL-UHFFFAOYSA-N
XLogP4.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.13
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

4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane
CID 113249657
phenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174108740
4,4,5,5-tetramethyl-2-(1-phenylethoxy)-1,3,2-dioxaborolane
CID 102508609
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
2-[3-(1-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90027429
methyl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 171832535
4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
CID 57416880
triphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]germane
CID 169031106
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane
CID 163528808
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843
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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane (CID 134686817) is 4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane is CC(Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane?
The InChIKey is MHLKNKNUKDKBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BO3/c1-15(16-9-7-6-8-10-16)22-18-13-11-17(12-14-18)21-23-19(2,3)20(4,5)24-21/h6-15H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane has a molecular weight of 324.23 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 134686817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).