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

C21H23BO3 — CID 123303449

IUPAC4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCC#Cc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C21H23BO3/c1-20(2)21(3,4)25-22(24-20)18-12-14-19(15-13-18)23-16-8-11-17-9-6-5-7-10-17/h5-7,9-10,12-15H,16H2,1-4H3
InChIKeyKMMBMSJEVJJXHG-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.42
Rot. Bonds3

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

4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane (PubChem CID 123303449) has the molecular formula C21H23BO3 and a molecular weight of 334.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane
PubChem CID123303449
Molecular FormulaC21H23BO3
Molecular Weight334.22 g/mol
Exact Mass334.17
IUPAC Name4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCC#Cc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C21H23BO3/c1-20(2)21(3,4)25-22(24-20)18-12-14-19(15-13-18)23-16-8-11-17-9-6-5-7-10-17/h5-7,9-10,12-15H,16H2,1-4H3
InChIKeyKMMBMSJEVJJXHG-UHFFFAOYSA-N
XLogP3.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
CID 57416880
trimethyl-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ynyl]silane
CID 134067663
4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane
CID 113249657
1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
CID 13313469
dimethyl-phenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane
CID 102236944
1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 62340342
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
CID 58473538
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249624
4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane
CID 138911295
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane (CID 123303449) is 4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OCC#Cc3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane?
The InChIKey is KMMBMSJEVJJXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BO3/c1-20(2)21(3,4)25-22(24-20)18-12-14-19(15-13-18)23-16-8-11-17-9-6-5-7-10-17/h5-7,9-10,12-15H,16H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane has a molecular weight of 334.22 g/mol, XLogP of 3.42, 3 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-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 123303449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).