2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine

C32H47N3O4 — CID 66769889

IUPAC2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine
SMILESCCCCCCCCOc1cccc(O)c1OCCCCCCCC.COc1cnnnc1-c1ccccc1
InChIInChI=1S/C22H38O3.C10H9N3O/c1-3-5-7-9-11-13-18-24-21-17-15-16-20(23)22(21)25-19-14-12-10-8-6-4-2;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h15-17,23H,3-14,18-19H2,1-2H3;2-7H,1H3
InChIKeyATLNRHIXQLTBQS-UHFFFAOYSA-N
MW537.75 g/mol
LogP8.42
Rot. Bonds18

About 2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine

2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine (PubChem CID 66769889) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is 2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine.

Molecular Properties

Compound Name2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine
PubChem CID66769889
Molecular FormulaC32H47N3O4
Molecular Weight537.75 g/mol
Exact Mass537.36
IUPAC Name2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine
SMILESCCCCCCCCOc1cccc(O)c1OCCCCCCCC.COc1cnnnc1-c1ccccc1
InChIInChI=1S/C22H38O3.C10H9N3O/c1-3-5-7-9-11-13-18-24-21-17-15-16-20(23)22(21)25-19-14-12-10-8-6-4-2;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h15-17,23H,3-14,18-19H2,1-2H3;2-7H,1H3
InChIKeyATLNRHIXQLTBQS-UHFFFAOYSA-N
XLogP8.42
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine?
The IUPAC name of 2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine (CID 66769889) is 2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine.
What is the SMILES notation for 2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine?
The canonical SMILES for 2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine is CCCCCCCCOc1cccc(O)c1OCCCCCCCC.COc1cnnnc1-c1ccccc1.
What is the InChIKey of 2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine?
The InChIKey is ATLNRHIXQLTBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3.C10H9N3O/c1-3-5-7-9-11-13-18-24-21-17-15-16-20(23)22(21)25-19-14-12-10-8-6-4-2;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h15-17,23H,3-14,18-19H2,1-2H3;2-7H,1H3.
What are the key properties of 2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine?
2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine has a molecular weight of 537.75 g/mol, XLogP of 8.42, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioctoxyphenol;5-methoxy-4-phenyltriazine is sourced from PubChem (CID 66769889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).