2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol

C53H74N2O6 — CID 136872509

IUPAC2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
SMILESCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCCCCCCCOc3ccc(/N=C/c4ccc(OCCCCCCCC)cc4O)cc3)cc2)c(O)c1
InChIInChI=1S/C53H74N2O6/c1-3-5-7-9-16-22-38-60-50-30-24-44(52(56)40-50)42-54-46-26-32-48(33-27-46)58-36-20-18-14-12-11-13-15-19-21-37-59-49-34-28-47(29-35-49)55-43-45-25-31-51(41-53(45)57)61-39-23-17-10-8-6-4-2/h24-35,40-43,56-57H,3-23,36-39H2,1-2H3/b54-42+,55-43+
InChIKeyVQBITNYHOAOMKF-YBJCLCQJSA-N
MW835.18 g/mol
LogP15.05
Rot. Bonds34

About 2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol

2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol (PubChem CID 136872509) has the molecular formula C53H74N2O6 and a molecular weight of 835.18 g/mol. Its IUPAC name is 2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol.

Molecular Properties

Compound Name2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
PubChem CID136872509
Molecular FormulaC53H74N2O6
Molecular Weight835.18 g/mol
Exact Mass834.55
IUPAC Name2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
SMILESCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCCCCCCCOc3ccc(/N=C/c4ccc(OCCCCCCCC)cc4O)cc3)cc2)c(O)c1
InChIInChI=1S/C53H74N2O6/c1-3-5-7-9-16-22-38-60-50-30-24-44(52(56)40-50)42-54-46-26-32-48(33-27-46)58-36-20-18-14-12-11-13-15-19-21-37-59-49-34-28-47(29-35-49)55-43-45-25-31-51(41-53(45)57)61-39-23-17-10-8-6-4-2/h24-35,40-43,56-57H,3-23,36-39H2,1-2H3/b54-42+,55-43+
InChIKeyVQBITNYHOAOMKF-YBJCLCQJSA-N
XLogP15.05
TPSA102.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.18
LogP ≤ 515.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol with MolForge

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Related Compounds

2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
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
10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate
CID 136865543
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol?
The IUPAC name of 2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol (CID 136872509) is 2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol.
What is the SMILES notation for 2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol?
The canonical SMILES for 2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol is CCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCCCCCCCOc3ccc(/N=C/c4ccc(OCCCCCCCC)cc4O)cc3)cc2)c(O)c1.
What is the InChIKey of 2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol?
The InChIKey is VQBITNYHOAOMKF-YBJCLCQJSA-N. The full InChI is InChI=1S/C53H74N2O6/c1-3-5-7-9-16-22-38-60-50-30-24-44(52(56)40-50)42-54-46-26-32-48(33-27-46)58-36-20-18-14-12-11-13-15-19-21-37-59-49-34-28-47(29-35-49)55-43-45-25-31-51(41-53(45)57)61-39-23-17-10-8-6-4-2/h24-35,40-43,56-57H,3-23,36-39H2,1-2H3/b54-42+,55-43+.
What are the key properties of 2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol?
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol has a molecular weight of 835.18 g/mol, XLogP of 15.05, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol is sourced from PubChem (CID 136872509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).