2-trimethylsilylethyl (1S,2S,5R)-2-[hydroxy-[5-(2-phenylethoxy)-1-benzofuran-2-yl]methyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylate

C37H40F3N3O6Si — CID 140783446

About 2-trimethylsilylethyl (1S,2S,5R)-2-[hydroxy-[5-(2-phenylethoxy)-1-benzofuran-2-yl]methyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylate

2-trimethylsilylethyl (1S,2S,5R)-2-[hydroxy-[5-(2-phenylethoxy)-1-benzofuran-2-yl]methyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylate (PubChem CID 140783446) has the molecular formula C37H40F3N3O6Si and a molecular weight of 707.82 g/mol. Its IUPAC name is 2-trimethylsilylethyl (1S,2S,5R)-2-[hydroxy-[5-(2-phenylethoxy)-1-benzofuran-2-yl]methyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (1S,2S,5R)-2-[hydroxy-[5-(2-phenylethoxy)-1-benzofuran-2-yl]methyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylate
• PubChem CID: 140783446
• Molecular Formula: C37H40F3N3O6Si
• Molecular Weight: 707.82 g/mol
• Exact Mass: 707.26
• IUPAC Name: 2-trimethylsilylethyl (1S,2S,5R)-2-[hydroxy-[5-(2-phenylethoxy)-1-benzofuran-2-yl]methyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylate
• SMILES: C[Si](C)(C)CCOC(=O)[C@H]1[C@H](Cn2nnc3ccc(C(F)(F)F)cc3c2=O)CC[C@@H]1C(O)c1cc2cc(OCCc3ccccc3)ccc2o1
• InChI: InChI=1S/C37H40F3N3O6Si/c1-50(2,3)18-17-48-36(46)33-24(22-43-35(45)29-21-26(37(38,39)40)10-13-30(29)41-42-43)9-12-28(33)34(44)32-20-25-19-27(11-14-31(25)49-32)47-16-15-23-7-5-4-6-8-23/h4-8,10-11,13-14,19-21,24,28,33-34,44H,9,12,15-18,22H2,1-3H3/t24-,28-,33-,34?/m0/s1
• InChIKey: MILDSTRZFYTPFO-QIAPNISPSA-N
• XLogP: 7.44
• TPSA: 116.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.82
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-trimethylsilylethyl (1S,2S,5R)-2-[hydroxy-[5-(2-phenylethoxy)-1-benzofuran-2-yl]methyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylate (CID 140783446) is 2-trimethylsilylethyl (1S,2S,5R)-2-[hydroxy-[5-(2-phenylethoxy)-1-benzofuran-2-yl]methyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylate.

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

The canonical SMILES for 2-trimethylsilylethyl (1S,2S,5R)-2-[hydroxy-[5-(2-phenylethoxy)-1-benzofuran-2-yl]methyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylate is C[Si](C)(C)CCOC(=O)[C@H]1[C@H](Cn2nnc3ccc(C(F)(F)F)cc3c2=O)CC[C@@H]1C(O)c1cc2cc(OCCc3ccccc3)ccc2o1.

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

The InChIKey is MILDSTRZFYTPFO-QIAPNISPSA-N. The full InChI is InChI=1S/C37H40F3N3O6Si/c1-50(2,3)18-17-48-36(46)33-24(22-43-35(45)29-21-26(37(38,39)40)10-13-30(29)41-42-43)9-12-28(33)34(44)32-20-25-19-27(11-14-31(25)49-32)47-16-15-23-7-5-4-6-8-23/h4-8,10-11,13-14,19-21,24,28,33-34,44H,9,12,15-18,22H2,1-3H3/t24-,28-,33-,34?/m0/s1.

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

2-trimethylsilylethyl (1S,2S,5R)-2-[hydroxy-[5-(2-phenylethoxy)-1-benzofuran-2-yl]methyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylate has a molecular weight of 707.82 g/mol, XLogP of 7.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (1S,2S,5R)-2-[hydroxy-[5-(2-phenylethoxy)-1-benzofuran-2-yl]methyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 140783446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).