2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol

C35H40FNO2 — CID 153236949

IUPAC2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol
SMILESCCOc1ccccc1-c1cccc(F)c1/N=C/c1cc(C(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C35H40FNO2/c1-5-39-31-12-7-6-9-27(31)28-10-8-11-30(36)32(28)37-21-25-16-26(34(2,3)4)17-29(33(25)38)35-18-22-13-23(19-35)15-24(14-22)20-35/h6-12,16-17,21-24,38H,5,13-15,18-20H2,1-4H3/b37-21+
InChIKeyWQRICZWCGDZHBV-FDALDRLYSA-N
MW525.71 g/mol
LogP9.11
Rot. Bonds6

About 2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol

2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol (PubChem CID 153236949) has the molecular formula C35H40FNO2 and a molecular weight of 525.71 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol
PubChem CID153236949
Molecular FormulaC35H40FNO2
Molecular Weight525.71 g/mol
Exact Mass525.30
IUPAC Name2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol
SMILESCCOc1ccccc1-c1cccc(F)c1/N=C/c1cc(C(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C35H40FNO2/c1-5-39-31-12-7-6-9-27(31)28-10-8-11-30(36)32(28)37-21-25-16-26(34(2,3)4)17-29(33(25)38)35-18-22-13-23(19-35)15-24(14-22)20-35/h6-12,16-17,21-24,38H,5,13-15,18-20H2,1-4H3/b37-21+
InChIKeyWQRICZWCGDZHBV-FDALDRLYSA-N
XLogP9.11
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 59.11
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)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol
CID 157374442
2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol
CID 135466375
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-ethoxy-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium
CID 176878378
2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol
CID 144691029
2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium
CID 139252637
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-ethoxy-6-[[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136676394
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol
CID 176718289
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-[tert-butyl(dimethyl)silyl]-2-pyridinyl]phenyl]-4-tert-butylphenol;zirconium
CID 176878364
2-[(2,4-difluorophenyl)iminomethyl]-6-ethoxyphenol
CID 135595380
2-[(2,6-dimethylphenyl)iminomethyl]-6-ethoxyphenol
CID 135657455
2-(1-adamantyliminomethyl)-6-fluorophenol
CID 136773229

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol?
The IUPAC name of 2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol (CID 153236949) is 2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol.
What is the SMILES notation for 2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol?
The canonical SMILES for 2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol is CCOc1ccccc1-c1cccc(F)c1/N=C/c1cc(C(C)(C)C)cc(C23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of 2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol?
The InChIKey is WQRICZWCGDZHBV-FDALDRLYSA-N. The full InChI is InChI=1S/C35H40FNO2/c1-5-39-31-12-7-6-9-27(31)28-10-8-11-30(36)32(28)37-21-25-16-26(34(2,3)4)17-29(33(25)38)35-18-22-13-23(19-35)15-24(14-22)20-35/h6-12,16-17,21-24,38H,5,13-15,18-20H2,1-4H3/b37-21+.
What are the key properties of 2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol?
2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol has a molecular weight of 525.71 g/mol, XLogP of 9.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol is sourced from PubChem (CID 153236949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).