4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol

C27H39N3O3 — CID 136671644

IUPAC4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol
SMILESCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(O)c(/C=N/CCO)c2)cc1
InChIInChI=1S/C27H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-20-33-26-15-12-24(13-16-26)29-30-25-14-17-27(32)23(21-25)22-28-18-19-31/h12-17,21-22,31-32H,2-11,18-20H2,1H3/b28-22+,30-29+
InChIKeyXCDNPUPYPXSLOT-VOBXSFSESA-N
MW453.63 g/mol
LogP7.52
Rot. Bonds17

About 4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol

4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol (PubChem CID 136671644) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol.

Molecular Properties

Compound Name4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol
PubChem CID136671644
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol
SMILESCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(O)c(/C=N/CCO)c2)cc1
InChIInChI=1S/C27H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-20-33-26-15-12-24(13-16-26)29-30-25-14-17-27(32)23(21-25)22-28-18-19-31/h12-17,21-22,31-32H,2-11,18-20H2,1H3/b28-22+,30-29+
InChIKeyXCDNPUPYPXSLOT-VOBXSFSESA-N
XLogP7.52
TPSA86.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
CID 136723269
5-hexadecoxy-2-(2-hydroxyethyliminomethyl)phenol
CID 136863779
4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol
CID 136883501
ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate
CID 136745238
5-hexoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136798789
5-dodecoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136701680
bis(4-heptoxyphenyl)diazene
CID 13087198
5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796

Frequently Asked Questions

What is the IUPAC name of 4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol?
The IUPAC name of 4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol (CID 136671644) is 4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol.
What is the SMILES notation for 4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol?
The canonical SMILES for 4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol is CCCCCCCCCCCCOc1ccc(/N=N/c2ccc(O)c(/C=N/CCO)c2)cc1.
What is the InChIKey of 4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol?
The InChIKey is XCDNPUPYPXSLOT-VOBXSFSESA-N. The full InChI is InChI=1S/C27H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-20-33-26-15-12-24(13-16-26)29-30-25-14-17-27(32)23(21-25)22-28-18-19-31/h12-17,21-22,31-32H,2-11,18-20H2,1H3/b28-22+,30-29+.
What are the key properties of 4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol?
4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol has a molecular weight of 453.63 g/mol, XLogP of 7.52, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol is sourced from PubChem (CID 136671644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).