5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol

C39H55N3O4 — CID 177472092

IUPAC5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol
SMILESCCCCCCCCCCOc1ccc(/C=N/c2cccnc2/N=C/c2ccc(OCCCCCCCCCC)cc2O)c(O)c1
InChIInChI=1S/C39H55N3O4/c1-3-5-7-9-11-13-15-17-26-45-34-23-21-32(37(43)28-34)30-41-36-20-19-25-40-39(36)42-31-33-22-24-35(29-38(33)44)46-27-18-16-14-12-10-8-6-4-2/h19-25,28-31,43-44H,3-18,26-27H2,1-2H3/b41-30+,42-31+
InChIKeyALYRUGHHVNDQOF-ZTJVYISYSA-N
MW629.89 g/mol
LogP11.03
Rot. Bonds24

About 5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol

5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol (PubChem CID 177472092) has the molecular formula C39H55N3O4 and a molecular weight of 629.89 g/mol. Its IUPAC name is 5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol.

Molecular Properties

Compound Name5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol
PubChem CID177472092
Molecular FormulaC39H55N3O4
Molecular Weight629.89 g/mol
Exact Mass629.42
IUPAC Name5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol
SMILESCCCCCCCCCCOc1ccc(/C=N/c2cccnc2/N=C/c2ccc(OCCCCCCCCCC)cc2O)c(O)c1
InChIInChI=1S/C39H55N3O4/c1-3-5-7-9-11-13-15-17-26-45-34-23-21-32(37(43)28-34)30-41-36-20-19-25-40-39(36)42-31-33-22-24-35(29-38(33)44)46-27-18-16-14-12-10-8-6-4-2/h19-25,28-31,43-44H,3-18,26-27H2,1-2H3/b41-30+,42-31+
InChIKeyALYRUGHHVNDQOF-ZTJVYISYSA-N
XLogP11.03
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.89
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ditert-butyl-6-[[2-[(E)-(5-hexadecoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol
CID 177498624
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
2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol
CID 136754183
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542
5-butoxy-2-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 136722310
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995

Frequently Asked Questions

What is the IUPAC name of 5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol?
The IUPAC name of 5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol (CID 177472092) is 5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol.
What is the SMILES notation for 5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol?
The canonical SMILES for 5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol is CCCCCCCCCCOc1ccc(/C=N/c2cccnc2/N=C/c2ccc(OCCCCCCCCCC)cc2O)c(O)c1.
What is the InChIKey of 5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol?
The InChIKey is ALYRUGHHVNDQOF-ZTJVYISYSA-N. The full InChI is InChI=1S/C39H55N3O4/c1-3-5-7-9-11-13-15-17-26-45-34-23-21-32(37(43)28-34)30-41-36-20-19-25-40-39(36)42-31-33-22-24-35(29-38(33)44)46-27-18-16-14-12-10-8-6-4-2/h19-25,28-31,43-44H,3-18,26-27H2,1-2H3/b41-30+,42-31+.
What are the key properties of 5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol?
5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol has a molecular weight of 629.89 g/mol, XLogP of 11.03, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol is sourced from PubChem (CID 177472092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).