3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C42H73NO8Si — CID 161068095

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 161068095) has the molecular formula C42H73NO8Si and a molecular weight of 748.13 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• PubChem CID: 161068095
• Molecular Formula: C42H73NO8Si
• Molecular Weight: 748.13 g/mol
• Exact Mass: 747.51
• IUPAC Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• SMILES: C.COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CO[Si](CCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(OC)OC
• InChI: InChI=1S/C23H41NO5Si.C18H28O3.CH4/c1-22(2,3)18-15-17(16-19(21(18)26)23(4,5)6)11-12-20(25)24-13-10-14-30(27-7,28-8)29-9;1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6;/h15-16,26H,10-14H2,1-9H3,(H,24,25);10-11,20H,8-9H2,1-7H3;1H4
• InChIKey: UEHLWCDXJOEZOY-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 123.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.13
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 161068095) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is C.COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CO[Si](CCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(OC)OC.

What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The InChIKey is UEHLWCDXJOEZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO5Si.C18H28O3.CH4/c1-22(2,3)18-15-17(16-19(21(18)26)23(4,5)6)11-12-20(25)24-13-10-14-30(27-7,28-8)29-9;1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6;/h15-16,26H,10-14H2,1-9H3,(H,24,25);10-11,20H,8-9H2,1-7H3;1H4.

What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 748.13 g/mol, XLogP of 9.03, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 161068095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).