methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate

C38H41N3O13 — CID 135733764

About methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate

methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate (PubChem CID 135733764) has the molecular formula C38H41N3O13 and a molecular weight of 747.75 g/mol. Its IUPAC name is methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate
• PubChem CID: 135733764
• Molecular Formula: C38H41N3O13
• Molecular Weight: 747.75 g/mol
• Exact Mass: 747.26
• IUPAC Name: methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate
• SMILES: CCC(=O)C(C)Oc1cc(OC(C)C(=O)OC)ccc1-c1nc(-c2ccc(OC(C)C(=O)OC)cc2O)nc(-c2ccc(OC(C)C(=O)OC)cc2O)n1
• InChI: InChI=1S/C38H41N3O13/c1-9-29(42)19(2)54-32-18-25(53-22(5)38(47)50-8)12-15-28(32)35-40-33(26-13-10-23(16-30(26)43)51-20(3)36(45)48-6)39-34(41-35)27-14-11-24(17-31(27)44)52-21(4)37(46)49-7/h10-22,43-44H,9H2,1-8H3
• InChIKey: KJCFTIKBGSRZQP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 212.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.75
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate (CID 135733764) is methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate.

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

The canonical SMILES for methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate is CCC(=O)C(C)Oc1cc(OC(C)C(=O)OC)ccc1-c1nc(-c2ccc(OC(C)C(=O)OC)cc2O)nc(-c2ccc(OC(C)C(=O)OC)cc2O)n1.

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

The InChIKey is KJCFTIKBGSRZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O13/c1-9-29(42)19(2)54-32-18-25(53-22(5)38(47)50-8)12-15-28(32)35-40-33(26-13-10-23(16-30(26)43)51-20(3)36(45)48-6)39-34(41-35)27-14-11-24(17-31(27)44)52-21(4)37(46)49-7/h10-22,43-44H,9H2,1-8H3.

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

methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate has a molecular weight of 747.75 g/mol, XLogP of 4.85, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate is sourced from PubChem (CID 135733764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).