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

C32H45N3O4 — CID 135843595

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

2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol (PubChem CID 135843595) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol.

Molecular Properties

• Compound Name: 2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol
• PubChem CID: 135843595
• Molecular Formula: C32H45N3O4
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.34
• IUPAC Name: 2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol
• SMILES: CCCCCCCCCCCCOCC(O)COc1ccc(-c2ncnc(-c3ccc(C)cc3C)n2)c(O)c1
• InChI: InChI=1S/C32H45N3O4/c1-4-5-6-7-8-9-10-11-12-13-18-38-21-26(36)22-39-27-15-17-29(30(37)20-27)32-34-23-33-31(35-32)28-16-14-24(2)19-25(28)3/h14-17,19-20,23,26,36-37H,4-13,18,21-22H2,1-3H3
• InChIKey: XELIUUZWZOBUAN-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 97.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	7.21
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 2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol?

The IUPAC name of 2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol (CID 135843595) is 2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol.

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

The canonical SMILES for 2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol is CCCCCCCCCCCCOCC(O)COc1ccc(-c2ncnc(-c3ccc(C)cc3C)n2)c(O)c1.

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

The InChIKey is XELIUUZWZOBUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-4-5-6-7-8-9-10-11-12-13-18-38-21-26(36)22-39-27-15-17-29(30(37)20-27)32-34-23-33-31(35-32)28-16-14-24(2)19-25(28)3/h14-17,19-20,23,26,36-37H,4-13,18,21-22H2,1-3H3.

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

2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol has a molecular weight of 535.73 g/mol, XLogP of 7.21, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol is sourced from PubChem (CID 135843595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).