(2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene

C25H22N4O4S — CID 59994800

IUPAC(2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene
SMILESCCOc1ccc(C)cc1/N=N/c1ccc(/N=N/c2cccc(SOOO)c2)c2ccccc12
InChIInChI=1S/C25H22N4O4S/c1-3-31-25-14-11-17(2)15-24(25)29-28-23-13-12-22(20-9-4-5-10-21(20)23)27-26-18-7-6-8-19(16-18)34-33-32-30/h4-16,30H,3H2,1-2H3/b27-26+,29-28+
InChIKeyHRXXBILJLIBEMS-ZDXBJJIESA-N
MW474.54 g/mol
LogP8.81
Rot. Bonds9

About (2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene

(2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene (PubChem CID 59994800) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is (2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene.

Molecular Properties

Compound Name(2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene
PubChem CID59994800
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name(2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene
SMILESCCOc1ccc(C)cc1/N=N/c1ccc(/N=N/c2cccc(SOOO)c2)c2ccccc12
InChIInChI=1S/C25H22N4O4S/c1-3-31-25-14-11-17(2)15-24(25)29-28-23-13-12-22(20-9-4-5-10-21(20)23)27-26-18-7-6-8-19(16-18)34-33-32-30/h4-16,30H,3H2,1-2H3/b27-26+,29-28+
InChIKeyHRXXBILJLIBEMS-ZDXBJJIESA-N
XLogP8.81
TPSA97.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene?
The IUPAC name of (2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene (CID 59994800) is (2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene.
What is the SMILES notation for (2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene?
The canonical SMILES for (2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene is CCOc1ccc(C)cc1/N=N/c1ccc(/N=N/c2cccc(SOOO)c2)c2ccccc12.
What is the InChIKey of (2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene?
The InChIKey is HRXXBILJLIBEMS-ZDXBJJIESA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-3-31-25-14-11-17(2)15-24(25)29-28-23-13-12-22(20-9-4-5-10-21(20)23)27-26-18-7-6-8-19(16-18)34-33-32-30/h4-16,30H,3H2,1-2H3/b27-26+,29-28+.
What are the key properties of (2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene?
(2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene has a molecular weight of 474.54 g/mol, XLogP of 8.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene is sourced from PubChem (CID 59994800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).