2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol

C22H30N2O2 — CID 136799597

IUPAC2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol
SMILESCCCCCCCCOc1ccc(/N=N/c2c(C)cccc2C)c(O)c1
InChIInChI=1S/C22H30N2O2/c1-4-5-6-7-8-9-15-26-19-13-14-20(21(25)16-19)23-24-22-17(2)11-10-12-18(22)3/h10-14,16,25H,4-9,15H2,1-3H3/b24-23+
InChIKeySXUXBDHTDOSBBB-WCWDXBQESA-N
MW354.49 g/mol
LogP7.16
Rot. Bonds10

About 2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol

2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol (PubChem CID 136799597) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol
PubChem CID136799597
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol
SMILESCCCCCCCCOc1ccc(/N=N/c2c(C)cccc2C)c(O)c1
InChIInChI=1S/C22H30N2O2/c1-4-5-6-7-8-9-15-26-19-13-14-20(21(25)16-19)23-24-22-17(2)11-10-12-18(22)3/h10-14,16,25H,4-9,15H2,1-3H3/b24-23+
InChIKeySXUXBDHTDOSBBB-WCWDXBQESA-N
XLogP7.16
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)diazenyl]-5-octoxyphenol
CID 136799593
2-[(2-nitrophenyl)diazenyl]-5-octoxyphenol
CID 136827510
4-hexoxybenzene-1,2-diol
CID 23459322
3-dodecoxyphenol
CID 15719132
5-butoxy-2-methylphenol
CID 59445644
2-[4-(2-methylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 141239106
1,3-dihexadecoxybenzene
CID 12686834
2-benzyl-5-octoxyphenol
CID 143162484
(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 19832534
2-butyl-4-dodecoxyphenol
CID 70607238
5-hexoxy-2-[(Z)-[(Z)-(4-hexoxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 136897173
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol?
The IUPAC name of 2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol (CID 136799597) is 2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol?
The canonical SMILES for 2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol is CCCCCCCCOc1ccc(/N=N/c2c(C)cccc2C)c(O)c1.
What is the InChIKey of 2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol?
The InChIKey is SXUXBDHTDOSBBB-WCWDXBQESA-N. The full InChI is InChI=1S/C22H30N2O2/c1-4-5-6-7-8-9-15-26-19-13-14-20(21(25)16-19)23-24-22-17(2)11-10-12-18(22)3/h10-14,16,25H,4-9,15H2,1-3H3/b24-23+.
What are the key properties of 2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol?
2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol has a molecular weight of 354.49 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol is sourced from PubChem (CID 136799597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).