4-nitro-2-(octadecyliminomethyl)phenol

C25H42N2O3 — CID 4097275

IUPAC4-nitro-2-(octadecyliminomethyl)phenol
SMILESCCCCCCCCCCCCCCCCCC/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C25H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-23-21-24(27(29)30)18-19-25(23)28/h18-19,21-22,28H,2-17,20H2,1H3/b26-22+
InChIKeyPFFGGLBXIIDOSB-XTCLZLMSSA-N
MW418.62 g/mol
LogP7.98
Rot. Bonds19

About 4-nitro-2-(octadecyliminomethyl)phenol

4-nitro-2-(octadecyliminomethyl)phenol (PubChem CID 4097275) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is 4-nitro-2-(octadecyliminomethyl)phenol.

Molecular Properties

Compound Name4-nitro-2-(octadecyliminomethyl)phenol
PubChem CID4097275
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Name4-nitro-2-(octadecyliminomethyl)phenol
SMILESCCCCCCCCCCCCCCCCCC/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C25H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-23-21-24(27(29)30)18-19-25(23)28/h18-19,21-22,28H,2-17,20H2,1H3/b26-22+
InChIKeyPFFGGLBXIIDOSB-XTCLZLMSSA-N
XLogP7.98
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.98
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol
CID 139138755
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264621
4-fluoro-2-(pentyliminomethyl)phenol
CID 144549323
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350
3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile
CID 135690890
2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol
CID 135757905
4-hexoxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4930536
2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol
CID 136835691
hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136777660

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(octadecyliminomethyl)phenol?
The IUPAC name of 4-nitro-2-(octadecyliminomethyl)phenol (CID 4097275) is 4-nitro-2-(octadecyliminomethyl)phenol.
What is the SMILES notation for 4-nitro-2-(octadecyliminomethyl)phenol?
The canonical SMILES for 4-nitro-2-(octadecyliminomethyl)phenol is CCCCCCCCCCCCCCCCCC/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 4-nitro-2-(octadecyliminomethyl)phenol?
The InChIKey is PFFGGLBXIIDOSB-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-23-21-24(27(29)30)18-19-25(23)28/h18-19,21-22,28H,2-17,20H2,1H3/b26-22+.
What are the key properties of 4-nitro-2-(octadecyliminomethyl)phenol?
4-nitro-2-(octadecyliminomethyl)phenol has a molecular weight of 418.62 g/mol, XLogP of 7.98, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(octadecyliminomethyl)phenol is sourced from PubChem (CID 4097275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).