2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol

C35H55NO2 — CID 136819970

IUPAC2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol
SMILESCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(CCCCCCCCCC)cc2)c(O)c1
InChIInChI=1S/C35H55NO2/c1-3-5-7-9-11-13-14-16-18-20-28-38-34-27-24-32(35(37)29-34)30-36-33-25-22-31(23-26-33)21-19-17-15-12-10-8-6-4-2/h22-27,29-30,37H,3-21,28H2,1-2H3/b36-30+
InChIKeyGCPMLGDSXCFKIG-FMIFUCRQSA-N
MW521.83 g/mol
LogP11.13
Rot. Bonds23

About 2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol

2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol (PubChem CID 136819970) has the molecular formula C35H55NO2 and a molecular weight of 521.83 g/mol. Its IUPAC name is 2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol.

Molecular Properties

Compound Name2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol
PubChem CID136819970
Molecular FormulaC35H55NO2
Molecular Weight521.83 g/mol
Exact Mass521.42
IUPAC Name2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol
SMILESCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(CCCCCCCCCC)cc2)c(O)c1
InChIInChI=1S/C35H55NO2/c1-3-5-7-9-11-13-14-16-18-20-28-38-34-27-24-32(35(37)29-34)30-36-33-25-22-31(23-26-33)21-19-17-15-12-10-8-6-4-2/h22-27,29-30,37H,3-21,28H2,1-2H3/b36-30+
InChIKeyGCPMLGDSXCFKIG-FMIFUCRQSA-N
XLogP11.13
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-hexoxy-2-[(4-hexylphenyl)iminomethyl]phenol
CID 4594157
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
5-butoxy-2-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 136722310
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542
5-propoxy-2-[(4-propylphenyl)iminomethyl]phenol
CID 137158267
5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol
CID 136801601
2-[(4-ethylphenyl)iminomethyl]-5-propoxyphenol
CID 135699896
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol?
The IUPAC name of 2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol (CID 136819970) is 2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol.
What is the SMILES notation for 2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol?
The canonical SMILES for 2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol is CCCCCCCCCCCCOc1ccc(/C=N/c2ccc(CCCCCCCCCC)cc2)c(O)c1.
What is the InChIKey of 2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol?
The InChIKey is GCPMLGDSXCFKIG-FMIFUCRQSA-N. The full InChI is InChI=1S/C35H55NO2/c1-3-5-7-9-11-13-14-16-18-20-28-38-34-27-24-32(35(37)29-34)30-36-33-25-22-31(23-26-33)21-19-17-15-12-10-8-6-4-2/h22-27,29-30,37H,3-21,28H2,1-2H3/b36-30+.
What are the key properties of 2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol?
2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol has a molecular weight of 521.83 g/mol, XLogP of 11.13, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol is sourced from PubChem (CID 136819970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).