2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol

C26H37NO3 — CID 136805594

IUPAC2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(OCCCCC)cc2O)cc1
InChIInChI=1S/C26H37NO3/c1-3-5-7-8-9-11-19-29-24-16-13-23(14-17-24)27-21-22-12-15-25(20-26(22)28)30-18-10-6-4-2/h12-17,20-21,28H,3-11,18-19H2,1-2H3/b27-21+
InChIKeyVQWKRZAPFZUVOQ-SZXQPVLSSA-N
MW411.59 g/mol
LogP7.45
Rot. Bonds15

About 2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol

2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol (PubChem CID 136805594) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol.

Molecular Properties

Compound Name2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
PubChem CID136805594
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(OCCCCC)cc2O)cc1
InChIInChI=1S/C26H37NO3/c1-3-5-7-8-9-11-19-29-24-16-13-23(14-17-24)27-21-22-12-15-25(20-26(22)28)30-18-10-6-4-2/h12-17,20-21,28H,3-11,18-19H2,1-2H3/b27-21+
InChIKeyVQWKRZAPFZUVOQ-SZXQPVLSSA-N
XLogP7.45
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 57.45
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-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-[(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-octoxyphenyl)iminomethyl]-5-pentoxyphenol?
The IUPAC name of 2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol (CID 136805594) is 2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol.
What is the SMILES notation for 2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol?
The canonical SMILES for 2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol is CCCCCCCCOc1ccc(/N=C/c2ccc(OCCCCC)cc2O)cc1.
What is the InChIKey of 2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol?
The InChIKey is VQWKRZAPFZUVOQ-SZXQPVLSSA-N. The full InChI is InChI=1S/C26H37NO3/c1-3-5-7-8-9-11-19-29-24-16-13-23(14-17-24)27-21-22-12-15-25(20-26(22)28)30-18-10-6-4-2/h12-17,20-21,28H,3-11,18-19H2,1-2H3/b27-21+.
What are the key properties of 2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol?
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol has a molecular weight of 411.59 g/mol, XLogP of 7.45, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol is sourced from PubChem (CID 136805594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).