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

C33H45N3O5Si — CID 123832425

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

2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate (PubChem CID 123832425) has the molecular formula C33H45N3O5Si and a molecular weight of 591.83 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
• PubChem CID: 123832425
• Molecular Formula: C33H45N3O5Si
• Molecular Weight: 591.83 g/mol
• Exact Mass: 591.31
• IUPAC Name: 2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
• SMILES: CCCCCCOc1ccc(C(=O)C2CCC(Cn3nnc4ccc(C)cc4c3=O)C2C(=O)OCC[Si](C)(C)C)cc1
• InChI: InChI=1S/C33H45N3O5Si/c1-6-7-8-9-18-40-26-14-11-24(12-15-26)31(37)27-16-13-25(30(27)33(39)41-19-20-42(3,4)5)22-36-32(38)28-21-23(2)10-17-29(28)34-35-36/h10-12,14-15,17,21,25,27,30H,6-9,13,16,18-20,22H2,1-5H3
• InChIKey: DNIVIBSRSHULHH-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 100.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.83
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
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 2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?

The IUPAC name of 2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate (CID 123832425) is 2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate.

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

The canonical SMILES for 2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate is CCCCCCOc1ccc(C(=O)C2CCC(Cn3nnc4ccc(C)cc4c3=O)C2C(=O)OCC[Si](C)(C)C)cc1.

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

The InChIKey is DNIVIBSRSHULHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O5Si/c1-6-7-8-9-18-40-26-14-11-24(12-15-26)31(37)27-16-13-25(30(27)33(39)41-19-20-42(3,4)5)22-36-32(38)28-21-23(2)10-17-29(28)34-35-36/h10-12,14-15,17,21,25,27,30H,6-9,13,16,18-20,22H2,1-5H3.

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

2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate has a molecular weight of 591.83 g/mol, XLogP of 6.47, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 123832425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).