2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol

C27H39NO3 — CID 136805582

IUPAC2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
SMILESCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCC)cc2)c(O)c1
InChIInChI=1S/C27H39NO3/c1-3-5-7-9-10-12-20-31-26-16-13-23(27(29)21-26)22-28-24-14-17-25(18-15-24)30-19-11-8-6-4-2/h13-18,21-22,29H,3-12,19-20H2,1-2H3/b28-22+
InChIKeyROCZDPSZDHXSJR-XAYXJRQQSA-N
MW425.61 g/mol
LogP7.84
Rot. Bonds16

About 2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol

2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol (PubChem CID 136805582) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol.

Molecular Properties

Compound Name2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
PubChem CID136805582
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
SMILESCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCC)cc2)c(O)c1
InChIInChI=1S/C27H39NO3/c1-3-5-7-9-10-12-20-31-26-16-13-23(27(29)21-26)22-28-24-14-17-25(18-15-24)30-19-11-8-6-4-2/h13-18,21-22,29H,3-12,19-20H2,1-2H3/b28-22+
InChIKeyROCZDPSZDHXSJR-XAYXJRQQSA-N
XLogP7.84
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
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-hexoxyphenyl)iminomethyl]-5-octoxyphenol?
The IUPAC name of 2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol (CID 136805582) is 2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol.
What is the SMILES notation for 2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol?
The canonical SMILES for 2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol is CCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCC)cc2)c(O)c1.
What is the InChIKey of 2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol?
The InChIKey is ROCZDPSZDHXSJR-XAYXJRQQSA-N. The full InChI is InChI=1S/C27H39NO3/c1-3-5-7-9-10-12-20-31-26-16-13-23(27(29)21-26)22-28-24-14-17-25(18-15-24)30-19-11-8-6-4-2/h13-18,21-22,29H,3-12,19-20H2,1-2H3/b28-22+.
What are the key properties of 2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol?
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol has a molecular weight of 425.61 g/mol, XLogP of 7.84, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol is sourced from PubChem (CID 136805582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).