methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

C59H83N3O13 — CID 137253439

About methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (PubChem CID 137253439) has the molecular formula C59H83N3O13 and a molecular weight of 1042.32 g/mol. Its IUPAC name is methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
• PubChem CID: 137253439
• Molecular Formula: C59H83N3O13
• Molecular Weight: 1042.32 g/mol
• Exact Mass: 1041.59
• IUPAC Name: methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
• SMILES: CCCCCCCCCC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OC)cc3O)nc(-c3ccc(OC(C)C(=O)OCCCCCCCC)cc3OC(C)C(=O)OCCCCCCCC)n2)c(O)c1
• InChI: InChI=1S/C59H83N3O13/c1-9-12-15-18-21-22-25-28-50(63)40(4)72-44-29-32-47(51(64)37-44)54-60-55(48-33-30-45(38-52(48)65)73-41(5)57(66)69-8)62-56(61-54)49-34-31-46(74-42(6)58(67)70-35-26-23-19-16-13-10-2)39-53(49)75-43(7)59(68)71-36-27-24-20-17-14-11-3/h29-34,37-43,64-65H,9-28,35-36H2,1-8H3
• InChIKey: VXSBEYFFUVEFJA-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 212.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.32
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?

The IUPAC name of methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (CID 137253439) is methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

What is the SMILES notation for methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?

The canonical SMILES for methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is CCCCCCCCCC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OC)cc3O)nc(-c3ccc(OC(C)C(=O)OCCCCCCCC)cc3OC(C)C(=O)OCCCCCCCC)n2)c(O)c1.

What is the InChIKey of methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?

The InChIKey is VXSBEYFFUVEFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H83N3O13/c1-9-12-15-18-21-22-25-28-50(63)40(4)72-44-29-32-47(51(64)37-44)54-60-55(48-33-30-45(38-52(48)65)73-41(5)57(66)69-8)62-56(61-54)49-34-31-46(74-42(6)58(67)70-35-26-23-19-16-13-10-2)39-53(49)75-43(7)59(68)71-36-27-24-20-17-14-11-3/h29-34,37-43,64-65H,9-28,35-36H2,1-8H3.

What are the key properties of methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?

methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate has a molecular weight of 1042.32 g/mol, XLogP of 13.04, 37 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is sourced from PubChem (CID 137253439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).