5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol

C31H43N3O4 — CID 155733634

About 5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol

5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol (PubChem CID 155733634) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is 5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol.

Molecular Properties

• Compound Name: 5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol
• PubChem CID: 155733634
• Molecular Formula: C31H43N3O4
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.33
• IUPAC Name: 5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol
• SMILES: CCCCCCCCCCOCC(O)COc1ccc(-c2nc(C)nc(-c3ccc(C)cc3C)n2)c(O)c1
• InChI: InChI=1S/C31H43N3O4/c1-5-6-7-8-9-10-11-12-17-37-20-25(35)21-38-26-14-16-28(29(36)19-26)31-33-24(4)32-30(34-31)27-15-13-22(2)18-23(27)3/h13-16,18-19,25,35-36H,5-12,17,20-21H2,1-4H3
• InChIKey: DOCFCCGILVAFIW-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 97.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol?

The IUPAC name of 5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol (CID 155733634) is 5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol.

What is the SMILES notation for 5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol?

The canonical SMILES for 5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol is CCCCCCCCCCOCC(O)COc1ccc(-c2nc(C)nc(-c3ccc(C)cc3C)n2)c(O)c1.

What is the InChIKey of 5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol?

The InChIKey is DOCFCCGILVAFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-5-6-7-8-9-10-11-12-17-37-20-25(35)21-38-26-14-16-28(29(36)19-26)31-33-24(4)32-30(34-31)27-15-13-22(2)18-23(27)3/h13-16,18-19,25,35-36H,5-12,17,20-21H2,1-4H3.

What are the key properties of 5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol?

5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol has a molecular weight of 521.70 g/mol, XLogP of 6.73, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 155733634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).