2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol

C48H71ClN2O4 — CID 136754183

IUPAC2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol
SMILESCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(Cl)cc2/N=C/c2ccc(OCCCCCCCCCCCCCC)cc2O)c(O)c1
InChIInChI=1S/C48H71ClN2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-54-43-30-27-40(47(52)36-43)38-50-45-32-29-42(49)35-46(45)51-39-41-28-31-44(37-48(41)53)55-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-32,35-39,52-53H,3-26,33-34H2,1-2H3/b50-38+,51-39+
InChIKeyPFZWVTHJHQHNMN-BYQQLPCHSA-N
MW775.56 g/mol
LogP15.41
Rot. Bonds32

About 2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol

2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol (PubChem CID 136754183) has the molecular formula C48H71ClN2O4 and a molecular weight of 775.56 g/mol. Its IUPAC name is 2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol.

Molecular Properties

Compound Name2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol
PubChem CID136754183
Molecular FormulaC48H71ClN2O4
Molecular Weight775.56 g/mol
Exact Mass774.51
IUPAC Name2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol
SMILESCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(Cl)cc2/N=C/c2ccc(OCCCCCCCCCCCCCC)cc2O)c(O)c1
InChIInChI=1S/C48H71ClN2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-54-43-30-27-40(47(52)36-43)38-50-45-32-29-42(49)35-46(45)51-39-41-28-31-44(37-48(41)53)55-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-32,35-39,52-53H,3-26,33-34H2,1-2H3/b50-38+,51-39+
InChIKeyPFZWVTHJHQHNMN-BYQQLPCHSA-N
XLogP15.41
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.56
LogP ≤ 515.41
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-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
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-hexoxy-2-[(Z)-[(Z)-(4-hexoxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 136897173
5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol
CID 177472092
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542
5-butoxy-2-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 136722310
5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol?
The IUPAC name of 2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol (CID 136754183) is 2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol.
What is the SMILES notation for 2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol?
The canonical SMILES for 2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol is CCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(Cl)cc2/N=C/c2ccc(OCCCCCCCCCCCCCC)cc2O)c(O)c1.
What is the InChIKey of 2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol?
The InChIKey is PFZWVTHJHQHNMN-BYQQLPCHSA-N. The full InChI is InChI=1S/C48H71ClN2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-54-43-30-27-40(47(52)36-43)38-50-45-32-29-42(49)35-46(45)51-39-41-28-31-44(37-48(41)53)55-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-32,35-39,52-53H,3-26,33-34H2,1-2H3/b50-38+,51-39+.
What are the key properties of 2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol?
2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol has a molecular weight of 775.56 g/mol, XLogP of 15.41, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol is sourced from PubChem (CID 136754183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).