4-trimethylsilylbut-3-ynyl 4-chlorobenzoate

C14H17ClO2Si — CID 122394187

IUPAC4-trimethylsilylbut-3-ynyl 4-chlorobenzoate
SMILESC[Si](C)(C)C#CCCOC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO2Si/c1-18(2,3)11-5-4-10-17-14(16)12-6-8-13(15)9-7-12/h6-9H,4,10H2,1-3H3
InChIKeyCVMISRGRNMBEME-UHFFFAOYSA-N
MW280.83 g/mol
LogP3.77
Rot. Bonds3

About 4-trimethylsilylbut-3-ynyl 4-chlorobenzoate

4-trimethylsilylbut-3-ynyl 4-chlorobenzoate (PubChem CID 122394187) has the molecular formula C14H17ClO2Si and a molecular weight of 280.83 g/mol. Its IUPAC name is 4-trimethylsilylbut-3-ynyl 4-chlorobenzoate.

Molecular Properties

Compound Name4-trimethylsilylbut-3-ynyl 4-chlorobenzoate
PubChem CID122394187
Molecular FormulaC14H17ClO2Si
Molecular Weight280.83 g/mol
Exact Mass280.07
IUPAC Name4-trimethylsilylbut-3-ynyl 4-chlorobenzoate
SMILESC[Si](C)(C)C#CCCOC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO2Si/c1-18(2,3)11-5-4-10-17-14(16)12-6-8-13(15)9-7-12/h6-9H,4,10H2,1-3H3
InChIKeyCVMISRGRNMBEME-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.83
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-trimethylsilylbut-3-ynyl benzoate
CID 15214161
2-sulfanylethyl 4-chlorobenzoate
CID 20559900
hex-5-ynyl 4-chlorobenzoate
CID 154718815
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240
(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate
CID 138965693
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
hex-3-ynyl 4-methoxybenzoate
CID 122365830
2-methylprop-2-enyl 4-chlorobenzoate
CID 78789028
bis[3-[dichloro(methyl)silyl]propyl] benzene-1,4-dicarboxylate
CID 101081557
2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate
CID 171987057
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981

Frequently Asked Questions

What is the IUPAC name of 4-trimethylsilylbut-3-ynyl 4-chlorobenzoate?
The IUPAC name of 4-trimethylsilylbut-3-ynyl 4-chlorobenzoate (CID 122394187) is 4-trimethylsilylbut-3-ynyl 4-chlorobenzoate.
What is the SMILES notation for 4-trimethylsilylbut-3-ynyl 4-chlorobenzoate?
The canonical SMILES for 4-trimethylsilylbut-3-ynyl 4-chlorobenzoate is C[Si](C)(C)C#CCCOC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-trimethylsilylbut-3-ynyl 4-chlorobenzoate?
The InChIKey is CVMISRGRNMBEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2Si/c1-18(2,3)11-5-4-10-17-14(16)12-6-8-13(15)9-7-12/h6-9H,4,10H2,1-3H3.
What are the key properties of 4-trimethylsilylbut-3-ynyl 4-chlorobenzoate?
4-trimethylsilylbut-3-ynyl 4-chlorobenzoate has a molecular weight of 280.83 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-trimethylsilylbut-3-ynyl 4-chlorobenzoate is sourced from PubChem (CID 122394187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).