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

C22H25BO3 — CID 113347353

IUPAC4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane
SMILESCc1cc(OCC#Cc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H25BO3/c1-17-16-19(24-15-9-12-18-10-7-6-8-11-18)13-14-20(17)23-25-21(2,3)22(4,5)26-23/h6-8,10-11,13-14,16H,15H2,1-5H3
InChIKeyMHCKZKMYGVOPDR-UHFFFAOYSA-N
MW348.25 g/mol
LogP3.72
Rot. Bonds3

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

4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane (PubChem CID 113347353) has the molecular formula C22H25BO3 and a molecular weight of 348.25 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane
PubChem CID113347353
Molecular FormulaC22H25BO3
Molecular Weight348.25 g/mol
Exact Mass348.19
IUPAC Name4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane
SMILESCc1cc(OCC#Cc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H25BO3/c1-17-16-19(24-15-9-12-18-10-7-6-8-11-18)13-14-20(17)23-25-21(2,3)22(4,5)26-23/h6-8,10-11,13-14,16H,15H2,1-5H3
InChIKeyMHCKZKMYGVOPDR-UHFFFAOYSA-N
XLogP3.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.72
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-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane
CID 123303449
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
ethane;2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142513343
1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
CID 13313469
6-(3-phenylprop-2-ynoxy)-2,3-dihydro-1-benzofuran-3-ol
CID 63096784
1-chloro-3-(3-phenylprop-2-ynoxy)benzene
CID 64763813
3-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341053
1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 62340342
4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
CID 57416880
1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene
CID 107668986
(1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 107720667
1-[3-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62339211

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane (CID 113347353) is 4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane is Cc1cc(OCC#Cc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane?
The InChIKey is MHCKZKMYGVOPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BO3/c1-17-16-19(24-15-9-12-18-10-7-6-8-11-18)13-14-20(17)23-25-21(2,3)22(4,5)26-23/h6-8,10-11,13-14,16H,15H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane has a molecular weight of 348.25 g/mol, XLogP of 3.72, 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-[2-methyl-4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 113347353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).