1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate

C34H37N3O8 — CID 135576270

About 1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate

1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate (PubChem CID 135576270) has the molecular formula C34H37N3O8 and a molecular weight of 615.68 g/mol. Its IUPAC name is 1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate
• PubChem CID: 135576270
• Molecular Formula: C34H37N3O8
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.26
• IUPAC Name: 1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate
• SMILES: CCC(OC(C)=O)Oc1ccc(-c2nc(-c3ccc(OC(CC)OC(C)=O)cc3O)nc(-c3c(C)cc(C)cc3C)n2)c(O)c1
• InChI: InChI=1S/C34H37N3O8/c1-8-29(42-21(6)38)44-23-10-12-25(27(40)16-23)32-35-33(37-34(36-32)31-19(4)14-18(3)15-20(31)5)26-13-11-24(17-28(26)41)45-30(9-2)43-22(7)39/h10-17,29-30,40-41H,8-9H2,1-7H3
• InChIKey: JIHUQMXMUWDLEL-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 150.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate?

The IUPAC name of 1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate (CID 135576270) is 1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate.

What is the SMILES notation for 1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate?

The canonical SMILES for 1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate is CCC(OC(C)=O)Oc1ccc(-c2nc(-c3ccc(OC(CC)OC(C)=O)cc3O)nc(-c3c(C)cc(C)cc3C)n2)c(O)c1.

What is the InChIKey of 1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate?

The InChIKey is JIHUQMXMUWDLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O8/c1-8-29(42-21(6)38)44-23-10-12-25(27(40)16-23)32-35-33(37-34(36-32)31-19(4)14-18(3)15-20(31)5)26-13-11-24(17-28(26)41)45-30(9-2)43-22(7)39/h10-17,29-30,40-41H,8-9H2,1-7H3.

What are the key properties of 1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate?

1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate has a molecular weight of 615.68 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate is sourced from PubChem (CID 135576270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).