2-trimethylsilylethyl 2-[4-(cyclobutylmethoxy)benzoyl]-5-[1-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethenyl]cyclopentane-1-carboxylate

C33H38F3N3O5Si — CID 123736744

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

2-trimethylsilylethyl 2-[4-(cyclobutylmethoxy)benzoyl]-5-[1-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethenyl]cyclopentane-1-carboxylate (PubChem CID 123736744) has the molecular formula C33H38F3N3O5Si and a molecular weight of 641.76 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[4-(cyclobutylmethoxy)benzoyl]-5-[1-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethenyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[4-(cyclobutylmethoxy)benzoyl]-5-[1-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethenyl]cyclopentane-1-carboxylate
• PubChem CID: 123736744
• Molecular Formula: C33H38F3N3O5Si
• Molecular Weight: 641.76 g/mol
• Exact Mass: 641.25
• IUPAC Name: 2-trimethylsilylethyl 2-[4-(cyclobutylmethoxy)benzoyl]-5-[1-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethenyl]cyclopentane-1-carboxylate
• SMILES: C=C(C1CCC(C(=O)c2ccc(OCC3CCC3)cc2)C1C(=O)OCC[Si](C)(C)C)n1nnc2ccc(C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C33H38F3N3O5Si/c1-20(39-31(41)27-18-23(33(34,35)36)10-15-28(27)37-38-39)25-13-14-26(29(25)32(42)43-16-17-45(2,3)4)30(40)22-8-11-24(12-9-22)44-19-21-6-5-7-21/h8-12,15,18,21,25-26,29H,1,5-7,13-14,16-17,19H2,2-4H3
• InChIKey: VUWWGQYFAPRHTM-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 100.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.76
LogP ≤ 5	6.87
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-(cyclobutylmethoxy)benzoyl]-5-[1-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethenyl]cyclopentane-1-carboxylate?

The IUPAC name of 2-trimethylsilylethyl 2-[4-(cyclobutylmethoxy)benzoyl]-5-[1-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethenyl]cyclopentane-1-carboxylate (CID 123736744) is 2-trimethylsilylethyl 2-[4-(cyclobutylmethoxy)benzoyl]-5-[1-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethenyl]cyclopentane-1-carboxylate.

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

The canonical SMILES for 2-trimethylsilylethyl 2-[4-(cyclobutylmethoxy)benzoyl]-5-[1-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethenyl]cyclopentane-1-carboxylate is C=C(C1CCC(C(=O)c2ccc(OCC3CCC3)cc2)C1C(=O)OCC[Si](C)(C)C)n1nnc2ccc(C(F)(F)F)cc2c1=O.

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

The InChIKey is VUWWGQYFAPRHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O5Si/c1-20(39-31(41)27-18-23(33(34,35)36)10-15-28(27)37-38-39)25-13-14-26(29(25)32(42)43-16-17-45(2,3)4)30(40)22-8-11-24(12-9-22)44-19-21-6-5-7-21/h8-12,15,18,21,25-26,29H,1,5-7,13-14,16-17,19H2,2-4H3.

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

2-trimethylsilylethyl 2-[4-(cyclobutylmethoxy)benzoyl]-5-[1-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethenyl]cyclopentane-1-carboxylate has a molecular weight of 641.76 g/mol, XLogP of 6.87, 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-(cyclobutylmethoxy)benzoyl]-5-[1-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethenyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 123736744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).