methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate

C26H34ClN3O4Si — CID 146047789

About methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate

methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate (PubChem CID 146047789) has the molecular formula C26H34ClN3O4Si and a molecular weight of 516.11 g/mol. Its IUPAC name is methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
• PubChem CID: 146047789
• Molecular Formula: C26H34ClN3O4Si
• Molecular Weight: 516.11 g/mol
• Exact Mass: 515.20
• IUPAC Name: methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Cl)cn3COCC[Si](C)(C)C)cn2)cc1
• InChI: InChI=1S/C26H34ClN3O4Si/c1-26(2,25(31)32-3)17-34-21-10-7-19(8-11-21)22-12-9-20(15-28-22)24-29-23(27)16-30(24)18-33-13-14-35(4,5)6/h7-12,15-16H,13-14,17-18H2,1-6H3
• InChIKey: LWEBTQGWHGITHM-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.11
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate (CID 146047789) is methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Cl)cn3COCC[Si](C)(C)C)cn2)cc1.

What is the InChIKey of methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?

The InChIKey is LWEBTQGWHGITHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O4Si/c1-26(2,25(31)32-3)17-34-21-10-7-19(8-11-21)22-12-9-20(15-28-22)24-29-23(27)16-30(24)18-33-13-14-35(4,5)6/h7-12,15-16H,13-14,17-18H2,1-6H3.

What are the key properties of methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?

methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate has a molecular weight of 516.11 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[5-[4-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 146047789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).