3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate

C24H26F3N3O3 — CID 138600014

About 3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate

3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate (PubChem CID 138600014) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate
• PubChem CID: 138600014
• Molecular Formula: C24H26F3N3O3
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.19
• IUPAC Name: 3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCOc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C24H26F3N3O3/c1-15(2)22(31)33-10-6-9-32-19-12-17(23(3,4)5)11-18(14-19)30-28-20-8-7-16(24(25,26)27)13-21(20)29-30/h7-8,11-14H,1,6,9-10H2,2-5H3
• InChIKey: OVCJEDYFACORHE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate (CID 138600014) is 3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)cc(C(C)(C)C)c1.

What is the InChIKey of 3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate?

The InChIKey is OVCJEDYFACORHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-15(2)22(31)33-10-6-9-32-19-12-17(23(3,4)5)11-18(14-19)30-28-20-8-7-16(24(25,26)27)13-21(20)29-30/h7-8,11-14H,1,6,9-10H2,2-5H3.

What are the key properties of 3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate?

3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 461.48 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 138600014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).