methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4-[2,4-bis[(1-methoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

C70H72N6O26 — CID 158940080

About methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4-[2,4-bis[(1-methoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4-[2,4-bis[(1-methoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (PubChem CID 158940080) has the molecular formula C70H72N6O26 and a molecular weight of 1413.36 g/mol. Its IUPAC name is methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4-[2,4-bis[(1-methoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4-[2,4-bis[(1-methoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
• PubChem CID: 158940080
• Molecular Formula: C70H72N6O26
• Molecular Weight: 1413.36 g/mol
• Exact Mass: 1412.45
• IUPAC Name: methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4-[2,4-bis[(1-methoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
• SMILES: COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OC)cc3O)nc(-c3ccc(OC(C)C(=O)OC)cc3O)n2)c(O)c1.COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OC)cc3O)nc(-c3ccc(OC(C)C(=O)OC)cc3OC(C)C(=O)OC)n2)c(O)c1
• InChI: InChI=1S/C37H39N3O14.C33H33N3O12/c1-18(34(43)47-5)51-22-9-12-25(28(41)15-22)31-38-32(26-13-10-23(16-29(26)42)52-19(2)35(44)48-6)40-33(39-31)27-14-11-24(53-20(3)36(45)49-7)17-30(27)54-21(4)37(46)50-8;1-16(31(40)43-4)46-19-7-10-22(25(37)13-19)28-34-29(23-11-8-20(14-26(23)38)47-17(2)32(41)44-5)36-30(35-28)24-12-9-21(15-27(24)39)48-18(3)33(42)45-6/h9-21,41-42H,1-8H3;7-18,37-39H,1-6H3
• InChIKey: JKDFVMNPZYHHMD-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 427.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.36
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4-[2,4-bis[(1-methoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (CID 158940080) is methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4-[2,4-bis[(1-methoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

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

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

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

The InChIKey is JKDFVMNPZYHHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O14.C33H33N3O12/c1-18(34(43)47-5)51-22-9-12-25(28(41)15-22)31-38-32(26-13-10-23(16-29(26)42)52-19(2)35(44)48-6)40-33(39-31)27-14-11-24(53-20(3)36(45)49-7)17-30(27)54-21(4)37(46)50-8;1-16(31(40)43-4)46-19-7-10-22(25(37)13-19)28-34-29(23-11-8-20(14-26(23)38)47-17(2)32(41)44-5)36-30(35-28)24-12-9-21(15-27(24)39)48-18(3)33(42)45-6/h9-21,41-42H,1-8H3;7-18,37-39H,1-6H3.

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

methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4-[2,4-bis[(1-methoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate has a molecular weight of 1413.36 g/mol, XLogP of 7.86, 27 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4-[2,4-bis[(1-methoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is sourced from PubChem (CID 158940080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).