4-(octadecyliminomethyl)benzene-1,3-diol

C25H43NO2 — CID 135714970

IUPAC4-(octadecyliminomethyl)benzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCC/N=C/c1ccc(O)cc1O
InChIInChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-23-18-19-24(27)21-25(23)28/h18-19,21-22,27-28H,2-17,20H2,1H3/b26-22+
InChIKeyNDWJXSBHGBVXNV-XTCLZLMSSA-N
MW389.62 g/mol
LogP7.78
Rot. Bonds18

About 4-(octadecyliminomethyl)benzene-1,3-diol

4-(octadecyliminomethyl)benzene-1,3-diol (PubChem CID 135714970) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is 4-(octadecyliminomethyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(octadecyliminomethyl)benzene-1,3-diol
PubChem CID135714970
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Name4-(octadecyliminomethyl)benzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCC/N=C/c1ccc(O)cc1O
InChIInChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-23-18-19-24(27)21-25(23)28/h18-19,21-22,27-28H,2-17,20H2,1H3/b26-22+
InChIKeyNDWJXSBHGBVXNV-XTCLZLMSSA-N
XLogP7.78
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 57.78
H-Bond Donors ≤ 52
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-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
5-dodecoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136701680
5-hexoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136798789
2-[10-[(2-hydroxy-4-methoxyphenyl)methylideneamino]decyliminomethyl]-5-methoxyphenol
CID 136618032
5-hexadecoxy-2-(2-hydroxyethyliminomethyl)phenol
CID 136863779
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol
CID 136857743
4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile
CID 136746193
4-fluoro-2-(pentyliminomethyl)phenol
CID 144549323

Frequently Asked Questions

What is the IUPAC name of 4-(octadecyliminomethyl)benzene-1,3-diol?
The IUPAC name of 4-(octadecyliminomethyl)benzene-1,3-diol (CID 135714970) is 4-(octadecyliminomethyl)benzene-1,3-diol.
What is the SMILES notation for 4-(octadecyliminomethyl)benzene-1,3-diol?
The canonical SMILES for 4-(octadecyliminomethyl)benzene-1,3-diol is CCCCCCCCCCCCCCCCCC/N=C/c1ccc(O)cc1O.
What is the InChIKey of 4-(octadecyliminomethyl)benzene-1,3-diol?
The InChIKey is NDWJXSBHGBVXNV-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-23-18-19-24(27)21-25(23)28/h18-19,21-22,27-28H,2-17,20H2,1H3/b26-22+.
What are the key properties of 4-(octadecyliminomethyl)benzene-1,3-diol?
4-(octadecyliminomethyl)benzene-1,3-diol has a molecular weight of 389.62 g/mol, XLogP of 7.78, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octadecyliminomethyl)benzene-1,3-diol is sourced from PubChem (CID 135714970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).