hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate

C36H53ClN4O4 — CID 22967892

About hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate

hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate (PubChem CID 22967892) has the molecular formula C36H53ClN4O4 and a molecular weight of 641.30 g/mol. Its IUPAC name is hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate.

Molecular Properties

• Compound Name: hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
• PubChem CID: 22967892
• Molecular Formula: C36H53ClN4O4
• Molecular Weight: 641.30 g/mol
• Exact Mass: 640.38
• IUPAC Name: hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)N2NNc3ccccc32)c1
• InChI: InChI=1S/C36H53ClN4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-45-35(44)27-23-24-28(37)30(26-27)38-34(43)32(33(42)36(2,3)4)41-31-22-19-18-21-29(31)39-40-41/h18-19,21-24,26,32,39-40H,5-17,20,25H2,1-4H3,(H,38,43)
• InChIKey: WFJLQXVQAHCGCQ-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.30
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?

The IUPAC name of hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate (CID 22967892) is hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate.

What is the SMILES notation for hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?

The canonical SMILES for hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)N2NNc3ccccc32)c1.

What is the InChIKey of hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?

The InChIKey is WFJLQXVQAHCGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53ClN4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-45-35(44)27-23-24-28(37)30(26-27)38-34(43)32(33(42)36(2,3)4)41-31-22-19-18-21-29(31)39-40-41/h18-19,21-24,26,32,39-40H,5-17,20,25H2,1-4H3,(H,38,43).

What are the key properties of hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?

hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate has a molecular weight of 641.30 g/mol, XLogP of 9.25, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate is sourced from PubChem (CID 22967892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).