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

C45H59NO5 — CID 139698056

IUPAC2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
SMILESCOc1ccccc1CCC(/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/C45H59NO5/c1-29-24-31(41(47)36(25-29)44(8,9)10)28-46-40(23-18-30-16-14-15-17-37(30)49-11)45(48,34-26-32(42(2,3)4)19-21-38(34)50-12)35-27-33(43(5,6)7)20-22-39(35)51-13/h14-17,19-22,24-28,40,47-48H,18,23H2,1-13H3/b46-28+
InChIKeyVMICQEWRSLRASS-HOKWUGLCSA-N
MW693.97 g/mol
LogP9.98
Rot. Bonds11

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

2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol (PubChem CID 139698056) has the molecular formula C45H59NO5 and a molecular weight of 693.97 g/mol. Its IUPAC name is 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
PubChem CID139698056
Molecular FormulaC45H59NO5
Molecular Weight693.97 g/mol
Exact Mass693.44
IUPAC Name2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
SMILESCOc1ccccc1CCC(/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/C45H59NO5/c1-29-24-31(41(47)36(25-29)44(8,9)10)28-46-40(23-18-30-16-14-15-17-37(30)49-11)45(48,34-26-32(42(2,3)4)19-21-38(34)50-12)35-27-33(43(5,6)7)20-22-39(35)51-13/h14-17,19-22,24-28,40,47-48H,18,23H2,1-13H3/b46-28+
InChIKeyVMICQEWRSLRASS-HOKWUGLCSA-N
XLogP9.98
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.97
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol with MolForge

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Related Compounds

2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698086
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-[[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-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-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 137162019
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane
CID 135455011
2-amino-1,1-bis(5-tert-butyl-2-methoxyphenyl)-4-methylpentan-1-ol
CID 139698065
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188

Frequently Asked Questions

What is the IUPAC name of 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol?
The IUPAC name of 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) is 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol is COc1ccccc1CCC(/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-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol?
The InChIKey is VMICQEWRSLRASS-HOKWUGLCSA-N. The full InChI is InChI=1S/C45H59NO5/c1-29-24-31(41(47)36(25-29)44(8,9)10)28-46-40(23-18-30-16-14-15-17-37(30)49-11)45(48,34-26-32(42(2,3)4)19-21-38(34)50-12)35-27-33(43(5,6)7)20-22-39(35)51-13/h14-17,19-22,24-28,40,47-48H,18,23H2,1-13H3/b46-28+.
What are the key properties of 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol?
2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol has a molecular weight of 693.97 g/mol, XLogP of 9.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 139698056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).