3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine

C26H35N3O2 — CID 66720031

IUPAC3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine
SMILESCCCCCCc1c(O)ccc(CC)c1CC.COc1cnnnc1-c1ccccc1
InChIInChI=1S/C16H26O.C10H9N3O/c1-4-7-8-9-10-15-14(6-3)13(5-2)11-12-16(15)17;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h11-12,17H,4-10H2,1-3H3;2-7H,1H3
InChIKeyAPINLBHZXUNBHE-UHFFFAOYSA-N
MW421.59 g/mol
LogP6.19
Rot. Bonds9

About 3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine

3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine (PubChem CID 66720031) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine.

Molecular Properties

Compound Name3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine
PubChem CID66720031
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine
SMILESCCCCCCc1c(O)ccc(CC)c1CC.COc1cnnnc1-c1ccccc1
InChIInChI=1S/C16H26O.C10H9N3O/c1-4-7-8-9-10-15-14(6-3)13(5-2)11-12-16(15)17;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h11-12,17H,4-10H2,1-3H3;2-7H,1H3
InChIKeyAPINLBHZXUNBHE-UHFFFAOYSA-N
XLogP6.19
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 56.19
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 3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine?
The IUPAC name of 3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine (CID 66720031) is 3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine.
What is the SMILES notation for 3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine?
The canonical SMILES for 3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine is CCCCCCc1c(O)ccc(CC)c1CC.COc1cnnnc1-c1ccccc1.
What is the InChIKey of 3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine?
The InChIKey is APINLBHZXUNBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O.C10H9N3O/c1-4-7-8-9-10-15-14(6-3)13(5-2)11-12-16(15)17;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h11-12,17H,4-10H2,1-3H3;2-7H,1H3.
What are the key properties of 3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine?
3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine has a molecular weight of 421.59 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-2-hexylphenol;5-methoxy-4-phenyltriazine is sourced from PubChem (CID 66720031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).