2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol

C33H36FNO2 — CID 157374442

IUPAC2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol
SMILESCOc1cc(C)cc(C)c1-c1cccc(F)c1/N=C/c1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C33H36FNO2/c1-19-8-21(3)30(29(11-19)37-4)26-6-5-7-28(34)31(26)35-18-25-9-20(2)10-27(32(25)36)33-15-22-12-23(16-33)14-24(13-22)17-33/h5-11,18,22-24,36H,12-17H2,1-4H3/b35-18+
InChIKeyGXDFNUSIBGGCQP-MWBNBJEGSA-N
MW497.65 g/mol
LogP8.35
Rot. Bonds5

About 2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol

2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol (PubChem CID 157374442) has the molecular formula C33H36FNO2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol.

Molecular Properties

Compound Name2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol
PubChem CID157374442
Molecular FormulaC33H36FNO2
Molecular Weight497.65 g/mol
Exact Mass497.27
IUPAC Name2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol
SMILESCOc1cc(C)cc(C)c1-c1cccc(F)c1/N=C/c1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C33H36FNO2/c1-19-8-21(3)30(29(11-19)37-4)26-6-5-7-28(34)31(26)35-18-25-9-20(2)10-27(32(25)36)33-15-22-12-23(16-33)14-24(13-22)17-33/h5-11,18,22-24,36H,12-17H2,1-4H3/b35-18+
InChIKeyGXDFNUSIBGGCQP-MWBNBJEGSA-N
XLogP8.35
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol
CID 153236949
2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium
CID 139252637
2-(1-adamantyl)-4-methyl-6-[(phenylhydrazinylidene)methyl]phenol
CID 169383181
2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol
CID 102159811
2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)aniline
CID 107602919
2,6-bis(1-adamantyl)-4-methylphenol
CID 4686402
(1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-)
CID 135405331
1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane
CID 168737597
2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol
CID 136669356
2-(1-adamantyl)-6-[[2-(2-ethoxyphenyl)phenyl]iminomethyl]-4-methylphenol;2-[tert-butyl(diphenyl)silyl]-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]phenol;2-tert-butyl-6-[[2-(2-methoxy-5-methylphenyl)phenyl]iminomethyl]phenol;2-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methyl-6-tri(propan-2-yl)silylphenol;2-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-6-phenylphenol;titanium;tetrakis(trichlorotitanium)
CID 161079682
2-(2-methoxy-4,6-dimethylphenyl)benzaldehyde
CID 106681100
5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde
CID 88525555

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol?
The IUPAC name of 2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol (CID 157374442) is 2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol.
What is the SMILES notation for 2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol?
The canonical SMILES for 2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol is COc1cc(C)cc(C)c1-c1cccc(F)c1/N=C/c1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of 2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol?
The InChIKey is GXDFNUSIBGGCQP-MWBNBJEGSA-N. The full InChI is InChI=1S/C33H36FNO2/c1-19-8-21(3)30(29(11-19)37-4)26-6-5-7-28(34)31(26)35-18-25-9-20(2)10-27(32(25)36)33-15-22-12-23(16-33)14-24(13-22)17-33/h5-11,18,22-24,36H,12-17H2,1-4H3/b35-18+.
What are the key properties of 2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol?
2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol has a molecular weight of 497.65 g/mol, XLogP of 8.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol is sourced from PubChem (CID 157374442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).