methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate

C40H51N3O8 — CID 169156363

About methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate

methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate (PubChem CID 169156363) has the molecular formula C40H51N3O8 and a molecular weight of 701.86 g/mol. Its IUPAC name is methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate
• PubChem CID: 169156363
• Molecular Formula: C40H51N3O8
• Molecular Weight: 701.86 g/mol
• Exact Mass: 701.37
• IUPAC Name: methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate
• SMILES: CCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCC)c(C)c3O)nc(-c3ccc(OC(C)C(=O)OC)c(C)c3O)n2)c(O)c1C
• InChI: InChI=1S/C40H51N3O8/c1-8-10-12-14-22-49-31-19-16-28(34(44)24(31)3)37-41-38(29-17-20-32(25(4)35(29)45)50-23-15-13-11-9-2)43-39(42-37)30-18-21-33(26(5)36(30)46)51-27(6)40(47)48-7/h16-21,27,44-46H,8-15,22-23H2,1-7H3
• InChIKey: IRTBUILVLBGYFQ-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 153.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.86
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	3
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 methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate?

The IUPAC name of methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate (CID 169156363) is methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate.

What is the SMILES notation for methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate?

The canonical SMILES for methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate is CCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCC)c(C)c3O)nc(-c3ccc(OC(C)C(=O)OC)c(C)c3O)n2)c(O)c1C.

What is the InChIKey of methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate?

The InChIKey is IRTBUILVLBGYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O8/c1-8-10-12-14-22-49-31-19-16-28(34(44)24(31)3)37-41-38(29-17-20-32(25(4)35(29)45)50-23-15-13-11-9-2)43-39(42-37)30-18-21-33(26(5)36(30)46)51-27(6)40(47)48-7/h16-21,27,44-46H,8-15,22-23H2,1-7H3.

What are the key properties of methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate?

methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate has a molecular weight of 701.86 g/mol, XLogP of 8.77, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate is sourced from PubChem (CID 169156363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).