[2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate

C27H28F3N3O6 — CID 139835789

About [2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate

[2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 139835789) has the molecular formula C27H28F3N3O6 and a molecular weight of 547.53 g/mol. Its IUPAC name is [2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate
• PubChem CID: 139835789
• Molecular Formula: C27H28F3N3O6
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.19
• IUPAC Name: [2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CO)OC(=O)/C=C/c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C27H28F3N3O6/c1-15(2)25(37)38-14-18(13-34)39-23(35)9-6-16-10-19(26(3,4)5)24(36)22(11-16)33-31-20-8-7-17(27(28,29)30)12-21(20)32-33/h6-12,18,34,36H,1,13-14H2,2-5H3/b9-6+
• InChIKey: JHGCCCQDXAYPDK-RMKNXTFCSA-N
• XLogP: 4.48
• TPSA: 123.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate (CID 139835789) is [2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)OC(=O)/C=C/c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of [2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate?

The InChIKey is JHGCCCQDXAYPDK-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H28F3N3O6/c1-15(2)25(37)38-14-18(13-34)39-23(35)9-6-16-10-19(26(3,4)5)24(36)22(11-16)33-31-20-8-7-17(27(28,29)30)12-21(20)32-33/h6-12,18,34,36H,1,13-14H2,2-5H3/b9-6+.

What are the key properties of [2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate?

[2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 547.53 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enoyl]oxy-3-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139835789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).