2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol

C18H25N3O — CID 135847642

IUPAC2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/n2ccnc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25N3O/c1-17(2,3)14-9-13(11-20-21-8-7-19-12-21)10-15(16(14)22)18(4,5)6/h7-12,22H,1-6H3/b20-11+
InChIKeyGSWMBQGISKRFQD-RGVLZGJSSA-N
MW299.42 g/mol
LogP4.07
Rot. Bonds2

About 2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol

2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol (PubChem CID 135847642) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol
PubChem CID135847642
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/n2ccnc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25N3O/c1-17(2,3)14-9-13(11-20-21-8-7-19-12-21)10-15(16(14)22)18(4,5)6/h7-12,22H,1-6H3/b20-11+
InChIKeyGSWMBQGISKRFQD-RGVLZGJSSA-N
XLogP4.07
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol (CID 135847642) is 2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol is CC(C)(C)c1cc(/C=N/n2ccnc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol?
The InChIKey is GSWMBQGISKRFQD-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H25N3O/c1-17(2,3)14-9-13(11-20-21-8-7-19-12-21)10-15(16(14)22)18(4,5)6/h7-12,22H,1-6H3/b20-11+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol?
2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol has a molecular weight of 299.42 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-imidazol-1-yliminomethyl]phenol is sourced from PubChem (CID 135847642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).