5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol

C21H27NO3 — CID 136805542

IUPAC5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
SMILESCCCCCCCOc1ccc(/C=N/c2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C21H27NO3/c1-3-4-5-6-7-14-25-20-11-8-17(21(23)15-20)16-22-18-9-12-19(24-2)13-10-18/h8-13,15-16,23H,3-7,14H2,1-2H3/b22-16+
InChIKeyRCHQANLLHQEYNN-CJLVFECKSA-N
MW341.45 g/mol
LogP5.50
Rot. Bonds10

About 5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol

5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol (PubChem CID 136805542) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
PubChem CID136805542
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
SMILESCCCCCCCOc1ccc(/C=N/c2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C21H27NO3/c1-3-4-5-6-7-14-25-20-11-8-17(21(23)15-20)16-22-18-9-12-19(24-2)13-10-18/h8-13,15-16,23H,3-7,14H2,1-2H3/b22-16+
InChIKeyRCHQANLLHQEYNN-CJLVFECKSA-N
XLogP5.50
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.50
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-[(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-butoxy-2-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 136722310
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
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
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
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 5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol?
The IUPAC name of 5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol (CID 136805542) is 5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol.
What is the SMILES notation for 5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol?
The canonical SMILES for 5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol is CCCCCCCOc1ccc(/C=N/c2ccc(OC)cc2)c(O)c1.
What is the InChIKey of 5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol?
The InChIKey is RCHQANLLHQEYNN-CJLVFECKSA-N. The full InChI is InChI=1S/C21H27NO3/c1-3-4-5-6-7-14-25-20-11-8-17(21(23)15-20)16-22-18-9-12-19(24-2)13-10-18/h8-13,15-16,23H,3-7,14H2,1-2H3/b22-16+.
What are the key properties of 5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol?
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol has a molecular weight of 341.45 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol is sourced from PubChem (CID 136805542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).