tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate

C33H47N3O5 — CID 59015947

About tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate

tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate (PubChem CID 59015947) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
• PubChem CID: 59015947
• Molecular Formula: C33H47N3O5
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.35
• IUPAC Name: tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
• SMILES: CCCCCCn1c(CCCc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)nn(Cc2cccc(OC)c2)c1=O
• InChI: InChI=1S/C33H47N3O5/c1-8-9-10-11-22-35-29(34-36(31(35)38)24-26-15-12-16-28(23-26)39-7)17-13-14-25-18-20-27(21-19-25)40-33(5,6)30(37)41-32(2,3)4/h12,15-16,18-21,23H,8-11,13-14,17,22,24H2,1-7H3
• InChIKey: AVRMMPXGNVUUFO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 84.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate (CID 59015947) is tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate is CCCCCCn1c(CCCc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)nn(Cc2cccc(OC)c2)c1=O.

What is the InChIKey of tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate?

The InChIKey is AVRMMPXGNVUUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-8-9-10-11-22-35-29(34-36(31(35)38)24-26-15-12-16-28(23-26)39-7)17-13-14-25-18-20-27(21-19-25)40-33(5,6)30(37)41-32(2,3)4/h12,15-16,18-21,23H,8-11,13-14,17,22,24H2,1-7H3.

What are the key properties of tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate?

tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate has a molecular weight of 565.76 g/mol, XLogP of 6.36, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[3-[4-hexyl-1-[(3-methoxyphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59015947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).