3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine

C26H35N3O3 — CID 160665159

IUPAC3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine
SMILESCCCCCC(CC)(CC)Oc1cccc(O)c1.COc1cnnnc1-c1ccccc1
InChIInChI=1S/C16H26O2.C10H9N3O/c1-4-7-8-12-16(5-2,6-3)18-15-11-9-10-14(17)13-15;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h9-11,13,17H,4-8,12H2,1-3H3;2-7H,1H3
InChIKeyRMESMOKTCNBOIC-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.46
Rot. Bonds10

About 3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine

3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine (PubChem CID 160665159) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine.

Molecular Properties

Compound Name3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine
PubChem CID160665159
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine
SMILESCCCCCC(CC)(CC)Oc1cccc(O)c1.COc1cnnnc1-c1ccccc1
InChIInChI=1S/C16H26O2.C10H9N3O/c1-4-7-8-12-16(5-2,6-3)18-15-11-9-10-14(17)13-15;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h9-11,13,17H,4-8,12H2,1-3H3;2-7H,1H3
InChIKeyRMESMOKTCNBOIC-UHFFFAOYSA-N
XLogP6.46
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine?
The IUPAC name of 3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine (CID 160665159) is 3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine.
What is the SMILES notation for 3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine?
The canonical SMILES for 3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine is CCCCCC(CC)(CC)Oc1cccc(O)c1.COc1cnnnc1-c1ccccc1.
What is the InChIKey of 3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine?
The InChIKey is RMESMOKTCNBOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C10H9N3O/c1-4-7-8-12-16(5-2,6-3)18-15-11-9-10-14(17)13-15;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h9-11,13,17H,4-8,12H2,1-3H3;2-7H,1H3.
What are the key properties of 3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine?
3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine has a molecular weight of 437.58 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine is sourced from PubChem (CID 160665159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).