diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate

C29H41NO6Si — CID 139768269

About diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate

diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate (PubChem CID 139768269) has the molecular formula C29H41NO6Si and a molecular weight of 527.73 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate
• PubChem CID: 139768269
• Molecular Formula: C29H41NO6Si
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.27
• IUPAC Name: diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate
• SMILES: CCOC(=O)C(CCc1ccc(OCCCC[Si](C)(C)c2ccccc2)cc1)(NC(C)=O)C(=O)OCC
• InChI: InChI=1S/C29H41NO6Si/c1-6-34-27(32)29(30-23(3)31,28(33)35-7-2)20-19-24-15-17-25(18-16-24)36-21-11-12-22-37(4,5)26-13-9-8-10-14-26/h8-10,13-18H,6-7,11-12,19-22H2,1-5H3,(H,30,31)
• InChIKey: ADEOGOWUQQTLIJ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate?

The IUPAC name of diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate (CID 139768269) is diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate.

What is the SMILES notation for diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate?

The canonical SMILES for diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate is CCOC(=O)C(CCc1ccc(OCCCC[Si](C)(C)c2ccccc2)cc1)(NC(C)=O)C(=O)OCC.

What is the InChIKey of diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate?

The InChIKey is ADEOGOWUQQTLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6Si/c1-6-34-27(32)29(30-23(3)31,28(33)35-7-2)20-19-24-15-17-25(18-16-24)36-21-11-12-22-37(4,5)26-13-9-8-10-14-26/h8-10,13-18H,6-7,11-12,19-22H2,1-5H3,(H,30,31).

What are the key properties of diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate?

diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate has a molecular weight of 527.73 g/mol, XLogP of 4.39, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate is sourced from PubChem (CID 139768269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).