2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate

C34H36F3N3O5Si — CID 140768523

About 2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate

2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate (PubChem CID 140768523) has the molecular formula C34H36F3N3O5Si and a molecular weight of 651.76 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate
• PubChem CID: 140768523
• Molecular Formula: C34H36F3N3O5Si
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.24
• IUPAC Name: 2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate
• SMILES: C[Si](C)(C)CCOC(=O)C1C(Cn2nnc3ccc(C(F)(F)F)cc3c2=O)CCC1C(=O)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C34H36F3N3O5Si/c1-46(2,3)18-17-44-33(43)30-24(20-40-32(42)28-19-25(34(35,36)37)12-16-29(28)38-39-40)11-15-27(30)31(41)23-9-13-26(14-10-23)45-21-22-7-5-4-6-8-22/h4-10,12-14,16,19,24,27,30H,11,15,17-18,20-21H2,1-3H3
• InChIKey: KMZOAJYHOZLDDI-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 100.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate?

The IUPAC name of 2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate (CID 140768523) is 2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate?

The canonical SMILES for 2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate is C[Si](C)(C)CCOC(=O)C1C(Cn2nnc3ccc(C(F)(F)F)cc3c2=O)CCC1C(=O)c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate?

The InChIKey is KMZOAJYHOZLDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O5Si/c1-46(2,3)18-17-44-33(43)30-24(20-40-32(42)28-19-25(34(35,36)37)12-16-29(28)38-39-40)11-15-27(30)31(41)23-9-13-26(14-10-23)45-21-22-7-5-4-6-8-22/h4-10,12-14,16,19,24,27,30H,11,15,17-18,20-21H2,1-3H3.

What are the key properties of 2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate?

2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate has a molecular weight of 651.76 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 140768523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).