2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol

C21H25NO2 — CID 137225956

IUPAC2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol
SMILESC=CCOc1ccc(/N=C/c2cc(C)cc(C(C)(C)C)c2O)cc1
InChIInChI=1S/C21H25NO2/c1-6-11-24-18-9-7-17(8-10-18)22-14-16-12-15(2)13-19(20(16)23)21(3,4)5/h6-10,12-14,23H,1,11H2,2-5H3/b22-14+
InChIKeyCQIYSOYOGLDPBQ-HYARGMPZSA-N
MW323.44 g/mol
LogP5.31
Rot. Bonds5

About 2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol

2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol (PubChem CID 137225956) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol
PubChem CID137225956
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol
SMILESC=CCOc1ccc(/N=C/c2cc(C)cc(C(C)(C)C)c2O)cc1
InChIInChI=1S/C21H25NO2/c1-6-11-24-18-9-7-17(8-10-18)22-14-16-12-15(2)13-19(20(16)23)21(3,4)5/h6-10,12-14,23H,1,11H2,2-5H3/b22-14+
InChIKeyCQIYSOYOGLDPBQ-HYARGMPZSA-N
XLogP5.31
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 137162019
2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol
CID 137211482
1-[2,4-bis(prop-2-enoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 4575750
bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
CID 137229364
2-[(4-chlorophenyl)iminomethyl]-5-prop-2-enoxyphenol
CID 3427479
bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
CID 137225972
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
2-tert-butyl-4-methyl-6-(propan-2-yliminomethyl)phenol
CID 135995158
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
1-phenyl-N-(4-prop-2-enoxyphenyl)methanimine
CID 139217442
dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)
CID 137211426
bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
CID 137211467

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol?
The IUPAC name of 2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol (CID 137225956) is 2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol.
What is the SMILES notation for 2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol?
The canonical SMILES for 2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol is C=CCOc1ccc(/N=C/c2cc(C)cc(C(C)(C)C)c2O)cc1.
What is the InChIKey of 2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol?
The InChIKey is CQIYSOYOGLDPBQ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H25NO2/c1-6-11-24-18-9-7-17(8-10-18)22-14-16-12-15(2)13-19(20(16)23)21(3,4)5/h6-10,12-14,23H,1,11H2,2-5H3/b22-14+.
What are the key properties of 2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol?
2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol has a molecular weight of 323.44 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol is sourced from PubChem (CID 137225956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).