1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate

C36H41N3O4 — CID 136994075

About 1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate

1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate (PubChem CID 136994075) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is 1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate
• PubChem CID: 136994075
• Molecular Formula: C36H41N3O4
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.31
• IUPAC Name: 1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CCCCCCCCCC)Oc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1
• InChI: InChI=1S/C36H41N3O4/c1-4-5-6-7-8-9-10-17-22-32(43-36(41)26(2)3)42-29-23-24-30(31(40)25-29)35-38-33(27-18-13-11-14-19-27)37-34(39-35)28-20-15-12-16-21-28/h11-16,18-21,23-25,32,40H,2,4-10,17,22H2,1,3H3
• InChIKey: QWZBMIGBCSVRAL-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 94.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate?

The IUPAC name of 1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate (CID 136994075) is 1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate.

What is the SMILES notation for 1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate?

The canonical SMILES for 1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCCCC)Oc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1.

What is the InChIKey of 1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate?

The InChIKey is QWZBMIGBCSVRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O4/c1-4-5-6-7-8-9-10-17-22-32(43-36(41)26(2)3)42-29-23-24-30(31(40)25-29)35-38-33(27-18-13-11-14-19-27)37-34(39-35)28-20-15-12-16-21-28/h11-16,18-21,23-25,32,40H,2,4-10,17,22H2,1,3H3.

What are the key properties of 1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate?

1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate has a molecular weight of 579.74 g/mol, XLogP of 8.93, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 136994075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).