ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate

C47H62ClN3O8 — CID 136608110

About ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate

ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate (PubChem CID 136608110) has the molecular formula C47H62ClN3O8 and a molecular weight of 832.48 g/mol. Its IUPAC name is ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate
• PubChem CID: 136608110
• Molecular Formula: C47H62ClN3O8
• Molecular Weight: 832.48 g/mol
• Exact Mass: 831.42
• IUPAC Name: ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate
• SMILES: CCCCCCCCCC(Oc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(-c3ccc(OCCCCCCCCCCC(=O)OCC)cc3O)n2)c(O)c1)C(=O)OCC
• InChI: InChI=1S/C47H62ClN3O8/c1-4-7-8-9-12-15-18-21-42(47(55)57-6-3)59-37-28-30-39(41(53)33-37)46-50-44(34-23-25-35(48)26-24-34)49-45(51-46)38-29-27-36(32-40(38)52)58-31-20-17-14-11-10-13-16-19-22-43(54)56-5-2/h23-30,32-33,42,52-53H,4-22,31H2,1-3H3
• InChIKey: ZVVHSNUKKWLGHO-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 150.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.48
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate?

The IUPAC name of ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate (CID 136608110) is ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate.

What is the SMILES notation for ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate?

The canonical SMILES for ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate is CCCCCCCCCC(Oc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(-c3ccc(OCCCCCCCCCCC(=O)OCC)cc3O)n2)c(O)c1)C(=O)OCC.

What is the InChIKey of ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate?

The InChIKey is ZVVHSNUKKWLGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62ClN3O8/c1-4-7-8-9-12-15-18-21-42(47(55)57-6-3)59-37-28-30-39(41(53)33-37)46-50-44(34-23-25-35(48)26-24-34)49-45(51-46)38-29-27-36(32-40(38)52)58-31-20-17-14-11-10-13-16-19-22-43(54)56-5-2/h23-30,32-33,42,52-53H,4-22,31H2,1-3H3.

What are the key properties of ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate?

ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate has a molecular weight of 832.48 g/mol, XLogP of 11.84, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate is sourced from PubChem (CID 136608110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).