4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol

C33H50N2O2 — CID 137166474

IUPAC4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol
SMILESCCC(C)c1cc(/C=N/CCC/N=C/c2cc(C(C)CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H50N2O2/c1-11-22(3)24-16-26(30(36)28(18-24)32(5,6)7)20-34-14-13-15-35-21-27-17-25(23(4)12-2)19-29(31(27)37)33(8,9)10/h16-23,36-37H,11-15H2,1-10H3/b34-20+,35-21+
InChIKeyUHMCPFYGFLTKRK-VQGAUUQYSA-N
MW506.78 g/mol
LogP8.65
Rot. Bonds10

About 4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol

4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol (PubChem CID 137166474) has the molecular formula C33H50N2O2 and a molecular weight of 506.78 g/mol. Its IUPAC name is 4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol.

Molecular Properties

Compound Name4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol
PubChem CID137166474
Molecular FormulaC33H50N2O2
Molecular Weight506.78 g/mol
Exact Mass506.39
IUPAC Name4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol
SMILESCCC(C)c1cc(/C=N/CCC/N=C/c2cc(C(C)CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H50N2O2/c1-11-22(3)24-16-26(30(36)28(18-24)32(5,6)7)20-34-14-13-15-35-21-27-17-25(23(4)12-2)19-29(31(27)37)33(8,9)10/h16-23,36-37H,11-15H2,1-10H3/b34-20+,35-21+
InChIKeyUHMCPFYGFLTKRK-VQGAUUQYSA-N
XLogP8.65
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yl-2-[[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]methyliminomethyl]-6-tert-butylphenol
CID 137091614
2,4-di(butan-2-yl)-6-[3-[[3,5-di(butan-2-yl)-2-hydroxyphenyl]methylideneamino]propyliminomethyl]phenol
CID 137119188
4-butan-2-yl-2-[[4-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenol
CID 137035642
5-butan-2-yl-3-tert-butyl-2-hydroxybenzaldehyde
CID 22082143
2-tert-butyl-6-[3-[[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]methylideneamino]propyliminomethyl]-4-(2-methylpropyl)phenol
CID 137069343
4-butan-2-yl-2-[2-[(5-butan-2-yl-3-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-ethylphenol
CID 137047505
4-butan-2-yl-2-[2-[(5-butan-2-yl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-6-propan-2-ylphenol
CID 137160061
4-butyl-2-tert-butyl-6-[3-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 137167260
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
CID 136835563
4-(4-butan-2-yl-2,6-ditert-butylphenyl)-2,6-ditert-butylphenol
CID 144959528
2-tert-butyl-6-[2-[(3-tert-butyl-2-hydroxy-5-iodophenyl)methylideneamino]ethyliminomethyl]-4-iodophenol
CID 136835032
CID 173215314
CID 173215314

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol?
The IUPAC name of 4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol (CID 137166474) is 4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol.
What is the SMILES notation for 4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol?
The canonical SMILES for 4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol is CCC(C)c1cc(/C=N/CCC/N=C/c2cc(C(C)CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol?
The InChIKey is UHMCPFYGFLTKRK-VQGAUUQYSA-N. The full InChI is InChI=1S/C33H50N2O2/c1-11-22(3)24-16-26(30(36)28(18-24)32(5,6)7)20-34-14-13-15-35-21-27-17-25(23(4)12-2)19-29(31(27)37)33(8,9)10/h16-23,36-37H,11-15H2,1-10H3/b34-20+,35-21+.
What are the key properties of 4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol?
4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol has a molecular weight of 506.78 g/mol, XLogP of 8.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol is sourced from PubChem (CID 137166474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).