2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate

C26H30O3Si — CID 54412444

IUPAC2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
SMILESCC1(C)CCC(=O)c2ccc(C#Cc3ccc(C(=O)OCC[Si](C)(C)C)cc3)cc21
InChIInChI=1S/C26H30O3Si/c1-26(2)15-14-24(27)22-13-10-20(18-23(22)26)7-6-19-8-11-21(12-9-19)25(28)29-16-17-30(3,4)5/h8-13,18H,14-17H2,1-5H3
InChIKeyVVBNXYSPTKYUKA-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.84
Rot. Bonds4

About 2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate

2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate (PubChem CID 54412444) has the molecular formula C26H30O3Si and a molecular weight of 418.61 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
PubChem CID54412444
Molecular FormulaC26H30O3Si
Molecular Weight418.61 g/mol
Exact Mass418.20
IUPAC Name2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
SMILESCC1(C)CCC(=O)c2ccc(C#Cc3ccc(C(=O)OCC[Si](C)(C)C)cc3)cc21
InChIInChI=1S/C26H30O3Si/c1-26(2)15-14-24(27)22-13-10-20(18-23(22)26)7-6-19-8-11-21(12-9-19)25(28)29-16-17-30(3,4)5/h8-13,18H,14-17H2,1-5H3
InChIKeyVVBNXYSPTKYUKA-UHFFFAOYSA-N
XLogP5.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.84
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'}

Analyze 2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate with MolForge

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Related Compounds

4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid
CID 67723037
ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate
CID 70151386
[4-(2-trimethylsilylethoxycarbonyl)phenyl] 8-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate
CID 22571575
2-trimethylsilylethyl 4-(hydroxymethyl)benzoate
CID 178078646
2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549
ethyl 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 19962321
ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 18314557
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
2-trimethylsilylethyl 4-(2-chloro-2-oxoethyl)benzoate
CID 10804066
2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate
CID 11309318
ethyl 4-[2-(8-acetyloxy-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoate
CID 19962328

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate?
The IUPAC name of 2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate (CID 54412444) is 2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate.
What is the SMILES notation for 2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate?
The canonical SMILES for 2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate is CC1(C)CCC(=O)c2ccc(C#Cc3ccc(C(=O)OCC[Si](C)(C)C)cc3)cc21.
What is the InChIKey of 2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate?
The InChIKey is VVBNXYSPTKYUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3Si/c1-26(2)15-14-24(27)22-13-10-20(18-23(22)26)7-6-19-8-11-21(12-9-19)25(28)29-16-17-30(3,4)5/h8-13,18H,14-17H2,1-5H3.
What are the key properties of 2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate?
2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate has a molecular weight of 418.61 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate is sourced from PubChem (CID 54412444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).