2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane

C28H31ClO2Si — CID 177267294

IUPAC2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane
SMILESCCOc1ccc(C(Cl)(c2ccc(C#C[Si](C)(C)C)cc2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C28H31ClO2Si/c1-6-30-26-16-12-24(13-17-26)28(29,25-14-18-27(19-15-25)31-7-2)23-10-8-22(9-11-23)20-21-32(3,4)5/h8-19H,6-7H2,1-5H3
InChIKeyDXEFPDZXINWCDR-UHFFFAOYSA-N
MW463.09 g/mol
LogP7.24
Rot. Bonds7

About 2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane

2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane (PubChem CID 177267294) has the molecular formula C28H31ClO2Si and a molecular weight of 463.09 g/mol. Its IUPAC name is 2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane
PubChem CID177267294
Molecular FormulaC28H31ClO2Si
Molecular Weight463.09 g/mol
Exact Mass462.18
IUPAC Name2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane
SMILESCCOc1ccc(C(Cl)(c2ccc(C#C[Si](C)(C)C)cc2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C28H31ClO2Si/c1-6-30-26-16-12-24(13-17-26)28(29,25-14-18-27(19-15-25)31-7-2)23-10-8-22(9-11-23)20-21-32(3,4)5/h8-19H,6-7H2,1-5H3
InChIKeyDXEFPDZXINWCDR-UHFFFAOYSA-N
XLogP7.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.09
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-butoxyphenyl)buta-1,3-diynyl-trimethylsilane
CID 10912597
2-(2,4-diethoxyphenyl)ethynyl-trimethylsilane
CID 169083470
1-ethoxy-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 14744785
methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate
CID 125497316
3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75480678
1-(2,2-dimethylpropoxy)-4-ethoxybenzene
CID 170603637
4-(2-trimethylsilylethynyl)phenol
CID 10750210
3-(4-ethoxyphenyl)pentan-3-ol
CID 62788135
1-chloro-4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorobenzene
CID 67858430
1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene
CID 146504467
tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate
CID 22925788
5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine
CID 19765730

Frequently Asked Questions

What is the IUPAC name of 2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane (CID 177267294) is 2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane is CCOc1ccc(C(Cl)(c2ccc(C#C[Si](C)(C)C)cc2)c2ccc(OCC)cc2)cc1.
What is the InChIKey of 2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane?
The InChIKey is DXEFPDZXINWCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClO2Si/c1-6-30-26-16-12-24(13-17-26)28(29,25-14-18-27(19-15-25)31-7-2)23-10-8-22(9-11-23)20-21-32(3,4)5/h8-19H,6-7H2,1-5H3.
What are the key properties of 2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane?
2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane has a molecular weight of 463.09 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[chloro-bis(4-ethoxyphenyl)methyl]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 177267294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).