ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate

C35H40O3Si — CID 22323730

About ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate

ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate (PubChem CID 22323730) has the molecular formula C35H40O3Si and a molecular weight of 536.79 g/mol. Its IUPAC name is ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate
• PubChem CID: 22323730
• Molecular Formula: C35H40O3Si
• Molecular Weight: 536.79 g/mol
• Exact Mass: 536.27
• IUPAC Name: ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate
• SMILES: CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(c2cccc(O[Si](C)(C)CC(C)C)c2)=CCC3(C)C)cc1
• InChI: InChI=1S/C35H40O3Si/c1-8-37-34(36)28-17-14-26(15-18-28)12-13-27-16-19-33-32(22-27)31(20-21-35(33,4)5)29-10-9-11-30(23-29)38-39(6,7)24-25(2)3/h9-11,14-20,22-23,25H,8,21,24H2,1-7H3
• InChIKey: SOBXZAILVYRVLF-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.79
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate?

The IUPAC name of ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate (CID 22323730) is ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate.

What is the SMILES notation for ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate?

The canonical SMILES for ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(c2cccc(O[Si](C)(C)CC(C)C)c2)=CCC3(C)C)cc1.

What is the InChIKey of ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate?

The InChIKey is SOBXZAILVYRVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O3Si/c1-8-37-34(36)28-17-14-26(15-18-28)12-13-27-16-19-33-32(22-27)31(20-21-35(33,4)5)29-10-9-11-30(23-29)38-39(6,7)24-25(2)3/h9-11,14-20,22-23,25H,8,21,24H2,1-7H3.

What are the key properties of ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate?

ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate has a molecular weight of 536.79 g/mol, XLogP of 8.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[8-[3-[dimethyl(2-methylpropyl)silyl]oxyphenyl]-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoate is sourced from PubChem (CID 22323730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).