4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol

C22H28N4O — CID 135468050

IUPAC4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H28N4O/c1-21(2,3)15-11-14(12-16(19(15)27)22(4,5)6)13-23-26-20-24-17-9-7-8-10-18(17)25-20/h7-13,27H,1-6H3,(H2,24,25,26)/b23-13+
InChIKeyZKIOLZULAHLFJY-YDZHTSKRSA-N
MW364.49 g/mol
LogP5.31
Rot. Bonds3

About 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol

4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol (PubChem CID 135468050) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol
PubChem CID135468050
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H28N4O/c1-21(2,3)15-11-14(12-16(19(15)27)22(4,5)6)13-23-26-20-24-17-9-7-8-10-18(17)25-20/h7-13,27H,1-6H3,(H2,24,25,26)/b23-13+
InChIKeyZKIOLZULAHLFJY-YDZHTSKRSA-N
XLogP5.31
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.31
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol (CID 135468050) is 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol?
The InChIKey is ZKIOLZULAHLFJY-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H28N4O/c1-21(2,3)15-11-14(12-16(19(15)27)22(4,5)6)13-23-26-20-24-17-9-7-8-10-18(17)25-20/h7-13,27H,1-6H3,(H2,24,25,26)/b23-13+.
What are the key properties of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol?
4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol has a molecular weight of 364.49 g/mol, XLogP of 5.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 135468050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).