4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol

C37H56N2O2 — CID 143367608

IUPAC4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol
SMILESCCCCc1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)CCC)c1
InChIInChI=1S/C37H56N2O2/c1-10-12-16-26-19-27(34(40)30(20-26)25(3)15-11-2)23-38-32-17-13-14-18-33(32)39-24-28-21-29(36(4,5)6)22-31(35(28)41)37(7,8)9/h19-25,32-33,40-41H,10-18H2,1-9H3/b38-23+,39-24+/t25?,32-,33-/m1/s1
InChIKeyVUNOITNZZWEYAM-CXGYASOPSA-N
MW560.87 g/mol
LogP9.79
Rot. Bonds10

About 4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol

4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol (PubChem CID 143367608) has the molecular formula C37H56N2O2 and a molecular weight of 560.87 g/mol. Its IUPAC name is 4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol.

Molecular Properties

Compound Name4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol
PubChem CID143367608
Molecular FormulaC37H56N2O2
Molecular Weight560.87 g/mol
Exact Mass560.43
IUPAC Name4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol
SMILESCCCCc1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)CCC)c1
InChIInChI=1S/C37H56N2O2/c1-10-12-16-26-19-27(34(40)30(20-26)25(3)15-11-2)23-38-32-17-13-14-18-33(32)39-24-28-21-29(36(4,5)6)22-31(35(28)41)37(7,8)9/h19-25,32-33,40-41H,10-18H2,1-9H3/b38-23+,39-24+/t25?,32-,33-/m1/s1
InChIKeyVUNOITNZZWEYAM-CXGYASOPSA-N
XLogP9.79
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol?
The IUPAC name of 4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol (CID 143367608) is 4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol.
What is the SMILES notation for 4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol?
The canonical SMILES for 4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol is CCCCc1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)CCC)c1.
What is the InChIKey of 4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol?
The InChIKey is VUNOITNZZWEYAM-CXGYASOPSA-N. The full InChI is InChI=1S/C37H56N2O2/c1-10-12-16-26-19-27(34(40)30(20-26)25(3)15-11-2)23-38-32-17-13-14-18-33(32)39-24-28-21-29(36(4,5)6)22-31(35(28)41)37(7,8)9/h19-25,32-33,40-41H,10-18H2,1-9H3/b38-23+,39-24+/t25?,32-,33-/m1/s1.
What are the key properties of 4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol?
4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol has a molecular weight of 560.87 g/mol, XLogP of 9.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol is sourced from PubChem (CID 143367608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).