2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol

C43H55NO5 — CID 139698086

IUPAC2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol
SMILESCOc1ccccc1C(/N=C/c1cc(C)cc(C(C)(C)C)c1O)C(O)(c1cc(C(C)(C)C)ccc1OC)c1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C43H55NO5/c1-27-22-28(38(45)34(23-27)42(8,9)10)26-44-39(31-16-14-15-17-35(31)47-11)43(46,32-24-29(40(2,3)4)18-20-36(32)48-12)33-25-30(41(5,6)7)19-21-37(33)49-13/h14-26,39,45-46H,1-13H3/b44-26+
InChIKeyRDLNLEXMQJSHGK-GPTJDYLESA-N
MW665.92 g/mol
LogP9.72
Rot. Bonds9

About 2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol

2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol (PubChem CID 139698086) has the molecular formula C43H55NO5 and a molecular weight of 665.92 g/mol. Its IUPAC name is 2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol
PubChem CID139698086
Molecular FormulaC43H55NO5
Molecular Weight665.92 g/mol
Exact Mass665.41
IUPAC Name2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol
SMILESCOc1ccccc1C(/N=C/c1cc(C)cc(C(C)(C)C)c1O)C(O)(c1cc(C(C)(C)C)ccc1OC)c1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C43H55NO5/c1-27-22-28(38(45)34(23-27)42(8,9)10)26-44-39(31-16-14-15-17-35(31)47-11)43(46,32-24-29(40(2,3)4)18-20-36(32)48-12)33-25-30(41(5,6)7)19-21-37(33)49-13/h14-26,39,45-46H,1-13H3/b44-26+
InChIKeyRDLNLEXMQJSHGK-GPTJDYLESA-N
XLogP9.72
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.92
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(4-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698060
2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698056
2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698054
2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol
CID 139698035
2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol
CID 139698094
2-tert-butyl-4-methyl-6-(propan-2-yliminomethyl)phenol
CID 135995158
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 137162019
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2-amino-1,1-bis(5-tert-butyl-2-methoxyphenyl)-4-methylpentan-1-ol
CID 139698065
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol?
The IUPAC name of 2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol (CID 139698086) is 2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol is COc1ccccc1C(/N=C/c1cc(C)cc(C(C)(C)C)c1O)C(O)(c1cc(C(C)(C)C)ccc1OC)c1cc(C(C)(C)C)ccc1OC.
What is the InChIKey of 2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol?
The InChIKey is RDLNLEXMQJSHGK-GPTJDYLESA-N. The full InChI is InChI=1S/C43H55NO5/c1-27-22-28(38(45)34(23-27)42(8,9)10)26-44-39(31-16-14-15-17-35(31)47-11)43(46,32-24-29(40(2,3)4)18-20-36(32)48-12)33-25-30(41(5,6)7)19-21-37(33)49-13/h14-26,39,45-46H,1-13H3/b44-26+.
What are the key properties of 2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol?
2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol has a molecular weight of 665.92 g/mol, XLogP of 9.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 139698086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).