2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate

C35H46O10Si — CID 102463340

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate (PubChem CID 102463340) has the molecular formula C35H46O10Si and a molecular weight of 654.83 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
• PubChem CID: 102463340
• Molecular Formula: C35H46O10Si
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.29
• IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
• SMILES: COCCOCCOCCOC(=O)c1cccc(C#Cc2cc(C#C[Si](C)(C)C)cc(C(=O)OCCOCCOCCOC)c2)c1
• InChI: InChI=1S/C35H46O10Si/c1-38-12-14-40-16-18-42-20-22-44-34(36)32-8-6-7-29(26-32)9-10-30-25-31(11-24-46(3,4)5)28-33(27-30)35(37)45-23-21-43-19-17-41-15-13-39-2/h6-8,25-28H,12-23H2,1-5H3
• InChIKey: XXTJWSIFCIYBSL-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate?

The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate (CID 102463340) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate.

What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate?

The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate is COCCOCCOCCOC(=O)c1cccc(C#Cc2cc(C#C[Si](C)(C)C)cc(C(=O)OCCOCCOCCOC)c2)c1.

What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate?

The InChIKey is XXTJWSIFCIYBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O10Si/c1-38-12-14-40-16-18-42-20-22-44-34(36)32-8-6-7-29(26-32)9-10-30-25-31(11-24-46(3,4)5)28-33(27-30)35(37)45-23-21-43-19-17-41-15-13-39-2/h6-8,25-28H,12-23H2,1-5H3.

What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate?

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate has a molecular weight of 654.83 g/mol, XLogP of 3.99, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate is sourced from PubChem (CID 102463340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).