tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane

C22H28OSi — CID 102148278

IUPACtert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane
SMILESCc1ccc(C#Cc2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1C
InChIInChI=1S/C22H28OSi/c1-17-8-9-20(16-18(17)2)11-10-19-12-14-21(15-13-19)23-24(6,7)22(3,4)5/h8-9,12-16H,1-7H3
InChIKeyVSXROMSZMIUMBT-UHFFFAOYSA-N
MW336.55 g/mol
LogP6.09
Rot. Bonds2

About tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane

tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane (PubChem CID 102148278) has the molecular formula C22H28OSi and a molecular weight of 336.55 g/mol. Its IUPAC name is tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane
PubChem CID102148278
Molecular FormulaC22H28OSi
Molecular Weight336.55 g/mol
Exact Mass336.19
IUPAC Nametert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane
SMILESCc1ccc(C#Cc2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1C
InChIInChI=1S/C22H28OSi/c1-17-8-9-20(16-18(17)2)11-10-19-12-14-21(15-13-19)23-24(6,7)22(3,4)5/h8-9,12-16H,1-7H3
InChIKeyVSXROMSZMIUMBT-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methylbut-3-yn-2-ol
CID 139670556
tert-butyl-[4-[2-(9H-fluoren-2-yl)ethynyl]phenoxy]-dimethylsilane
CID 101439155
tert-butyl-dimethyl-[3-[2-(4-trimethylsilylphenyl)ethynyl]phenoxy]silane
CID 101415329
tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane
CID 101475074
tert-butyl-(4-chloro-3-methylphenoxy)-dimethylsilane
CID 10777512
methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate
CID 142421016
[4-[(5-bromo-2-methylphenyl)methyl]phenoxy]-tert-butyl-dimethylsilane
CID 59167851
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxyphenoxy]-dimethylsilane
CID 15185639
2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-amine
CID 10801667
4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylaniline
CID 11043205
4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylbenzonitrile
CID 134847052
1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene
CID 143505044

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane (CID 102148278) is tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane is Cc1ccc(C#Cc2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1C.
What is the InChIKey of tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane?
The InChIKey is VSXROMSZMIUMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28OSi/c1-17-8-9-20(16-18(17)2)11-10-19-12-14-21(15-13-19)23-24(6,7)22(3,4)5/h8-9,12-16H,1-7H3.
What are the key properties of tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane?
tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane has a molecular weight of 336.55 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane is sourced from PubChem (CID 102148278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).