2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol

C28H38N2O3 — CID 142650758

IUPAC2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol
SMILESCc1cc(/C=N/C2COCC2/N=C/c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H38N2O3/c1-17-9-19(25(31)21(11-17)27(3,4)5)13-29-23-15-33-16-24(23)30-14-20-10-18(2)12-22(26(20)32)28(6,7)8/h9-14,23-24,31-32H,15-16H2,1-8H3/b29-13+,30-14+
InChIKeyLTCYCPUIPQOADT-HZUVFDMRSA-N
MW450.62 g/mol
LogP5.62
Rot. Bonds4

About 2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol

2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol (PubChem CID 142650758) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol
PubChem CID142650758
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol
SMILESCc1cc(/C=N/C2COCC2/N=C/c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H38N2O3/c1-17-9-19(25(31)21(11-17)27(3,4)5)13-29-23-15-33-16-24(23)30-14-20-10-18(2)12-22(26(20)32)28(6,7)8/h9-14,23-24,31-32H,15-16H2,1-8H3/b29-13+,30-14+
InChIKeyLTCYCPUIPQOADT-HZUVFDMRSA-N
XLogP5.62
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-[[(1S,2S)-2-hydroxycyclohexyl]iminomethyl]-4-methylphenol
CID 139177588
2-tert-butyl-6-[(2-hydroxycyclohexyl)iminomethyl]-4-methylphenol
CID 137246755
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate
CID 158300615
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;triiodide
CID 173086543
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;chloride
CID 170923546
2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol
CID 177446398
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 146161249
2-tert-butyl-4-methyl-6-(propan-2-yliminomethyl)phenol
CID 135995158
2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclohexyl]-ethylamino]methyl]-4-methylphenol
CID 136883588

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol (CID 142650758) is 2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol is Cc1cc(/C=N/C2COCC2/N=C/c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol?
The InChIKey is LTCYCPUIPQOADT-HZUVFDMRSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-17-9-19(25(31)21(11-17)27(3,4)5)13-29-23-15-33-16-24(23)30-14-20-10-18(2)12-22(26(20)32)28(6,7)8/h9-14,23-24,31-32H,15-16H2,1-8H3/b29-13+,30-14+.
What are the key properties of 2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol?
2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol has a molecular weight of 450.62 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol is sourced from PubChem (CID 142650758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).