4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine

C26H33N3O2 — CID 67134357

IUPAC4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine
SMILESCCCCCC(CC)(CC)Oc1ccccc1COc1ccccc1-c1ccnnn1
InChIInChI=1S/C26H33N3O2/c1-4-7-12-18-26(5-2,6-3)31-24-15-10-8-13-21(24)20-30-25-16-11-9-14-22(25)23-17-19-27-29-28-23/h8-11,13-17,19H,4-7,12,18,20H2,1-3H3
InChIKeyXRQSDYSKKBHKGK-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.64
Rot. Bonds12

About 4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine

4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine (PubChem CID 67134357) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine.

Molecular Properties

Compound Name4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine
PubChem CID67134357
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine
SMILESCCCCCC(CC)(CC)Oc1ccccc1COc1ccccc1-c1ccnnn1
InChIInChI=1S/C26H33N3O2/c1-4-7-12-18-26(5-2,6-3)31-24-15-10-8-13-21(24)20-30-25-16-11-9-14-22(25)23-17-19-27-29-28-23/h8-11,13-17,19H,4-7,12,18,20H2,1-3H3
InChIKeyXRQSDYSKKBHKGK-UHFFFAOYSA-N
XLogP6.64
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.64
H-Bond Donors ≤ 50
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-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine?
The IUPAC name of 4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine (CID 67134357) is 4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine.
What is the SMILES notation for 4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine?
The canonical SMILES for 4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine is CCCCCC(CC)(CC)Oc1ccccc1COc1ccccc1-c1ccnnn1.
What is the InChIKey of 4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine?
The InChIKey is XRQSDYSKKBHKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-4-7-12-18-26(5-2,6-3)31-24-15-10-8-13-21(24)20-30-25-16-11-9-14-22(25)23-17-19-27-29-28-23/h8-11,13-17,19H,4-7,12,18,20H2,1-3H3.
What are the key properties of 4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine?
4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine has a molecular weight of 419.57 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(3-ethyloctan-3-yloxy)phenyl]methoxy]phenyl]triazine is sourced from PubChem (CID 67134357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).