2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol

C20H27N3O — CID 135470825

IUPAC2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol
SMILESCC(C)(C)c1cc(/C=N/Nc2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H27N3O/c1-19(2,3)15-11-14(12-16(18(15)24)20(4,5)6)13-22-23-17-9-7-8-10-21-17/h7-13,24H,1-6H3,(H,21,23)/b22-13+
InChIKeyJXDFKFCQTBJZSI-LPYMAVHISA-N
MW325.46 g/mol
LogP4.83
Rot. Bonds3

About 2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol

2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol (PubChem CID 135470825) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol
PubChem CID135470825
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol
SMILESCC(C)(C)c1cc(/C=N/Nc2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H27N3O/c1-19(2,3)15-11-14(12-16(18(15)24)20(4,5)6)13-22-23-17-9-7-8-10-21-17/h7-13,24H,1-6H3,(H,21,23)/b22-13+
InChIKeyJXDFKFCQTBJZSI-LPYMAVHISA-N
XLogP4.83
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.83
H-Bond Donors ≤ 52
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 2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol (CID 135470825) is 2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol is CC(C)(C)c1cc(/C=N/Nc2ccccn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol?
The InChIKey is JXDFKFCQTBJZSI-LPYMAVHISA-N. The full InChI is InChI=1S/C20H27N3O/c1-19(2,3)15-11-14(12-16(18(15)24)20(4,5)6)13-22-23-17-9-7-8-10-21-17/h7-13,24H,1-6H3,(H,21,23)/b22-13+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol?
2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol has a molecular weight of 325.46 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 135470825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).