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

C20H25BO3 — CID 83137097

IUPAC4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
SMILESCc1cc(OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H25BO3/c1-15-13-17(22-14-16-9-7-6-8-10-16)11-12-18(15)21-23-19(2,3)20(4,5)24-21/h6-13H,14H2,1-5H3
InChIKeyPUNLCXCKGBGHCX-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.87
Rot. Bonds4

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

4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane (PubChem CID 83137097) has the molecular formula C20H25BO3 and a molecular weight of 324.23 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
PubChem CID83137097
Molecular FormulaC20H25BO3
Molecular Weight324.23 g/mol
Exact Mass324.19
IUPAC Name4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
SMILESCc1cc(OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H25BO3/c1-15-13-17(22-14-16-9-7-6-8-10-16)11-12-18(15)21-23-19(2,3)20(4,5)24-21/h6-13H,14H2,1-5H3
InChIKeyPUNLCXCKGBGHCX-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
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-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane
CID 113347353
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
2,2-dimethyl-5-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168597904
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 58248147
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071
ethane;2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142513343
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
2-methyl-4-phenylmethoxybenzenethiol
CID 142266616
tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 134819140
1-ethynyl-2-methyl-4-phenylmethoxybenzene
CID 146673536
4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane
CID 112741628

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane (CID 83137097) is 4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane is Cc1cc(OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is PUNLCXCKGBGHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BO3/c1-15-13-17(22-14-16-9-7-6-8-10-16)11-12-18(15)21-23-19(2,3)20(4,5)24-21/h6-13H,14H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 324.23 g/mol, XLogP of 3.87, 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-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 83137097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).