4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol

C25H31N3O2 — CID 175064444

IUPAC4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol
SMILESCCCCCCCCOc1cc(O)c(-c2ncncn2)cc1-c1ccc(C)cc1C
InChIInChI=1S/C25H31N3O2/c1-4-5-6-7-8-9-12-30-24-15-23(29)22(25-27-16-26-17-28-25)14-21(24)20-11-10-18(2)13-19(20)3/h10-11,13-17,29H,4-9,12H2,1-3H3
InChIKeyYNVZQSXOUPHDIE-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.27
Rot. Bonds10

About 4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol

4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol (PubChem CID 175064444) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol
PubChem CID175064444
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol
SMILESCCCCCCCCOc1cc(O)c(-c2ncncn2)cc1-c1ccc(C)cc1C
InChIInChI=1S/C25H31N3O2/c1-4-5-6-7-8-9-12-30-24-15-23(29)22(25-27-16-26-17-28-25)14-21(24)20-11-10-18(2)13-19(20)3/h10-11,13-17,29H,4-9,12H2,1-3H3
InChIKeyYNVZQSXOUPHDIE-UHFFFAOYSA-N
XLogP6.27
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol?
The IUPAC name of 4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol (CID 175064444) is 4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol?
The canonical SMILES for 4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol is CCCCCCCCOc1cc(O)c(-c2ncncn2)cc1-c1ccc(C)cc1C.
What is the InChIKey of 4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol?
The InChIKey is YNVZQSXOUPHDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-5-6-7-8-9-12-30-24-15-23(29)22(25-27-16-26-17-28-25)14-21(24)20-11-10-18(2)13-19(20)3/h10-11,13-17,29H,4-9,12H2,1-3H3.
What are the key properties of 4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol?
4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol has a molecular weight of 405.54 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-5-octoxy-2-(1,3,5-triazin-2-yl)phenol is sourced from PubChem (CID 175064444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).