ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate

C41H51N3O10 — CID 135772676

About ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate

ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate (PubChem CID 135772676) has the molecular formula C41H51N3O10 and a molecular weight of 745.87 g/mol. Its IUPAC name is ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate
• PubChem CID: 135772676
• Molecular Formula: C41H51N3O10
• Molecular Weight: 745.87 g/mol
• Exact Mass: 745.36
• IUPAC Name: ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate
• SMILES: CCCCCCC(Oc1ccc(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(OC(CCCCCC)C(=O)OCC)cc3O)n2)c(O)c1)C(=O)OCC
• InChI: InChI=1S/C41H51N3O10/c1-5-9-11-13-15-35(40(49)51-7-3)53-27-18-21-30(33(47)24-27)38-42-37(29-20-17-26(45)23-32(29)46)43-39(44-38)31-22-19-28(25-34(31)48)54-36(41(50)52-8-4)16-14-12-10-6-2/h17-25,35-36,45-48H,5-16H2,1-4H3
• InChIKey: CIEBEQAYSANITJ-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 190.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.87
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate?

The IUPAC name of ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate (CID 135772676) is ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate.

What is the SMILES notation for ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate?

The canonical SMILES for ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate is CCCCCCC(Oc1ccc(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(OC(CCCCCC)C(=O)OCC)cc3O)n2)c(O)c1)C(=O)OCC.

What is the InChIKey of ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate?

The InChIKey is CIEBEQAYSANITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N3O10/c1-5-9-11-13-15-35(40(49)51-7-3)53-27-18-21-30(33(47)24-27)38-42-37(29-20-17-26(45)23-32(29)46)43-39(44-38)31-22-19-28(25-34(31)48)54-36(41(50)52-8-4)16-14-12-10-6-2/h17-25,35-36,45-48H,5-16H2,1-4H3.

What are the key properties of ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate?

ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate has a molecular weight of 745.87 g/mol, XLogP of 8.26, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate is sourced from PubChem (CID 135772676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).