2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol

C21H27NO2 — CID 628297

IUPAC2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol
SMILESCC(C)(C)c1cc(/N=C/c2ccc(O)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H27NO2/c1-20(2,3)15-11-17(21(4,5)6)19(24)18(12-15)22-13-14-7-9-16(23)10-8-14/h7-13,23-24H,1-6H3/b22-13+
InChIKeyAEWSVRCSLKOPOV-LPYMAVHISA-N
MW325.45 g/mol
LogP5.44
Rot. Bonds2

About 2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol

2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol (PubChem CID 628297) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol
PubChem CID628297
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol
SMILESCC(C)(C)c1cc(/N=C/c2ccc(O)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H27NO2/c1-20(2,3)15-11-17(21(4,5)6)19(24)18(12-15)22-13-14-7-9-16(23)10-8-14/h7-13,23-24H,1-6H3/b22-13+
InChIKeyAEWSVRCSLKOPOV-LPYMAVHISA-N
XLogP5.44
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol (CID 628297) is 2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol is CC(C)(C)c1cc(/N=C/c2ccc(O)cc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol?
The InChIKey is AEWSVRCSLKOPOV-LPYMAVHISA-N. The full InChI is InChI=1S/C21H27NO2/c1-20(2,3)15-11-17(21(4,5)6)19(24)18(12-15)22-13-14-7-9-16(23)10-8-14/h7-13,23-24H,1-6H3/b22-13+.
What are the key properties of 2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol?
2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol has a molecular weight of 325.45 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[(4-hydroxyphenyl)methylideneamino]phenol is sourced from PubChem (CID 628297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).