ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate

C33H51NO4SeSi — CID 22252742

About ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate

ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate (PubChem CID 22252742) has the molecular formula C33H51NO4SeSi and a molecular weight of 632.82 g/mol. Its IUPAC name is ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate
• PubChem CID: 22252742
• Molecular Formula: C33H51NO4SeSi
• Molecular Weight: 632.82 g/mol
• Exact Mass: 633.28
• IUPAC Name: ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc([Se]c2cc3c(cc2OCCCCCO[Si](C)(C)C(C)(C)C)C(C)(C)CCC3(C)C)nc1
• InChI: InChI=1S/C33H51NO4SeSi/c1-11-36-30(35)24-15-16-29(34-23-24)39-28-22-26-25(32(5,6)17-18-33(26,7)8)21-27(28)37-19-13-12-14-20-38-40(9,10)31(2,3)4/h15-16,21-23H,11-14,17-20H2,1-10H3
• InChIKey: DMYASLZDJAFASM-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.82
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate (CID 22252742) is ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate is CCOC(=O)c1ccc([Se]c2cc3c(cc2OCCCCCO[Si](C)(C)C(C)(C)C)C(C)(C)CCC3(C)C)nc1.

What is the InChIKey of ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate?

The InChIKey is DMYASLZDJAFASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO4SeSi/c1-11-36-30(35)24-15-16-29(34-23-24)39-28-22-26-25(32(5,6)17-18-33(26,7)8)21-27(28)37-19-13-12-14-20-38-40(9,10)31(2,3)4/h15-16,21-23H,11-14,17-20H2,1-10H3.

What are the key properties of ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate?

ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate has a molecular weight of 632.82 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylate is sourced from PubChem (CID 22252742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).