2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol

C56H88N2O4 — CID 136722312

IUPAC2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCCCCCCCCCCCCCCC)cc3O)cc2)c(O)c1
InChIInChI=1S/C56H88N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-61-53-41-35-49(55(59)45-53)47-57-51-37-39-52(40-38-51)58-48-50-36-42-54(46-56(50)60)62-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,45-48,59-60H,3-34,43-44H2,1-2H3/b57-47+,58-48+
InChIKeyCOFVAOCNEORCHC-MDOPCFPLSA-N
MW853.33 g/mol
LogP17.88
Rot. Bonds40

About 2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol

2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol (PubChem CID 136722312) has the molecular formula C56H88N2O4 and a molecular weight of 853.33 g/mol. Its IUPAC name is 2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol.

Molecular Properties

Compound Name2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
PubChem CID136722312
Molecular FormulaC56H88N2O4
Molecular Weight853.33 g/mol
Exact Mass852.67
IUPAC Name2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCCCCCCCCCCCCCCC)cc3O)cc2)c(O)c1
InChIInChI=1S/C56H88N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-61-53-41-35-49(55(59)45-53)47-57-51-37-39-52(40-38-51)58-48-50-36-42-54(46-56(50)60)62-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,45-48,59-60H,3-34,43-44H2,1-2H3/b57-47+,58-48+
InChIKeyCOFVAOCNEORCHC-MDOPCFPLSA-N
XLogP17.88
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.33
LogP ≤ 517.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
5-butoxy-2-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 136722310
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542
5-hexoxy-2-[(4-hexylphenyl)iminomethyl]phenol
CID 4594157
2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol
CID 136819970
5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol
CID 136801601
5-butoxy-2-[(4-iodophenyl)iminomethyl]phenol
CID 136903559
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
3-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912153
3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912154

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol?
The IUPAC name of 2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol (CID 136722312) is 2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol.
What is the SMILES notation for 2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol?
The canonical SMILES for 2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol is CCCCCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCCCCCCCCCCCCCCC)cc3O)cc2)c(O)c1.
What is the InChIKey of 2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol?
The InChIKey is COFVAOCNEORCHC-MDOPCFPLSA-N. The full InChI is InChI=1S/C56H88N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-61-53-41-35-49(55(59)45-53)47-57-51-37-39-52(40-38-51)58-48-50-36-42-54(46-56(50)60)62-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,45-48,59-60H,3-34,43-44H2,1-2H3/b57-47+,58-48+.
What are the key properties of 2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol?
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol has a molecular weight of 853.33 g/mol, XLogP of 17.88, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol is sourced from PubChem (CID 136722312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).