N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide

C27H39Cl2NO5Si — CID 57198724

About N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide

N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide (PubChem CID 57198724) has the molecular formula C27H39Cl2NO5Si and a molecular weight of 556.60 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
• PubChem CID: 57198724
• Molecular Formula: C27H39Cl2NO5Si
• Molecular Weight: 556.60 g/mol
• Exact Mass: 555.20
• IUPAC Name: N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
• SMILES: COc1cc(C(=O)NCC(CCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)c(Cl)c2)c(C)c(OC)c1OC
• InChI: InChI=1S/C27H39Cl2NO5Si/c1-17-20(15-23(32-5)25(34-7)24(17)33-6)26(31)30-16-19(18-10-11-21(28)22(29)14-18)12-13-35-36(8,9)27(2,3)4/h10-11,14-15,19H,12-13,16H2,1-9H3,(H,30,31)
• InChIKey: PXQURRZLQSAFSB-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?

The IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide (CID 57198724) is N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide.

What is the SMILES notation for N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?

The canonical SMILES for N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide is COc1cc(C(=O)NCC(CCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)c(Cl)c2)c(C)c(OC)c1OC.

What is the InChIKey of N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?

The InChIKey is PXQURRZLQSAFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39Cl2NO5Si/c1-17-20(15-23(32-5)25(34-7)24(17)33-6)26(31)30-16-19(18-10-11-21(28)22(29)14-18)12-13-35-36(8,9)27(2,3)4/h10-11,14-15,19H,12-13,16H2,1-9H3,(H,30,31).

What are the key properties of N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?

N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide has a molecular weight of 556.60 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide is sourced from PubChem (CID 57198724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).