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

C26H35N3O3 — CID 53436131

IUPAC3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine
SMILESCCCCCCOc1c(O)ccc(CC)c1CC.COc1cnnnc1-c1ccccc1
InChIInChI=1S/C16H26O2.C10H9N3O/c1-4-7-8-9-12-18-16-14(6-3)13(5-2)10-11-15(16)17;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h10-11,17H,4-9,12H2,1-3H3;2-7H,1H3
InChIKeyZDHRAACDPXUCHC-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.02
Rot. Bonds10

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

3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine (PubChem CID 53436131) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine.

Molecular Properties

Compound Name3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine
PubChem CID53436131
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine
SMILESCCCCCCOc1c(O)ccc(CC)c1CC.COc1cnnnc1-c1ccccc1
InChIInChI=1S/C16H26O2.C10H9N3O/c1-4-7-8-9-12-18-16-14(6-3)13(5-2)10-11-15(16)17;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h10-11,17H,4-9,12H2,1-3H3;2-7H,1H3
InChIKeyZDHRAACDPXUCHC-UHFFFAOYSA-N
XLogP6.02
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 ≤ 56.02
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 3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine?
The IUPAC name of 3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine (CID 53436131) is 3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine.
What is the SMILES notation for 3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine?
The canonical SMILES for 3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine is CCCCCCOc1c(O)ccc(CC)c1CC.COc1cnnnc1-c1ccccc1.
What is the InChIKey of 3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine?
The InChIKey is ZDHRAACDPXUCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C10H9N3O/c1-4-7-8-9-12-18-16-14(6-3)13(5-2)10-11-15(16)17;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h10-11,17H,4-9,12H2,1-3H3;2-7H,1H3.
What are the key properties of 3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine?
3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine has a molecular weight of 437.58 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine is sourced from PubChem (CID 53436131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).