2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol

C38H53NO2 — CID 136722731

IUPAC2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol
SMILESC[C@H](/N=C\c1ccccc1O)C(O)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C38H53NO2/c1-25(39-24-26-16-14-15-17-33(26)40)38(41,31-20-27(34(2,3)4)18-28(21-31)35(5,6)7)32-22-29(36(8,9)10)19-30(23-32)37(11,12)13/h14-25,40-41H,1-13H3/b39-24-/t25-/m0/s1
InChIKeyGYDROZMPHURHBA-HEPGXXNFSA-N
MW555.85 g/mol
LogP9.33
Rot. Bonds5

About 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol

2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol (PubChem CID 136722731) has the molecular formula C38H53NO2 and a molecular weight of 555.85 g/mol. Its IUPAC name is 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol
PubChem CID136722731
Molecular FormulaC38H53NO2
Molecular Weight555.85 g/mol
Exact Mass555.41
IUPAC Name2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol
SMILESC[C@H](/N=C\c1ccccc1O)C(O)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C38H53NO2/c1-25(39-24-26-16-14-15-17-33(26)40)38(41,31-20-27(34(2,3)4)18-28(21-31)35(5,6)7)32-22-29(36(8,9)10)19-30(23-32)37(11,12)13/h14-25,40-41H,1-13H3/b39-24-/t25-/m0/s1
InChIKeyGYDROZMPHURHBA-HEPGXXNFSA-N
XLogP9.33
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.85
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol
CID 136722734
2-[(1-hydroxy-1,1-diphenylpropan-2-yl)iminomethyl]-6-methoxyphenol
CID 140610697
2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenol
CID 135758103
(2S)-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 135440080
2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]phenol
CID 137105568
2-[[1-[(2-hydroxyphenyl)methylideneamino]-1-phenylpropan-2-yl]iminomethyl]phenol
CID 154704907
3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
CID 136754335
2-[[(1R)-1-(3-bromophenyl)ethyl]iminomethyl]phenol
CID 166437320
methyl 2-[(2-hydroxyphenyl)methylideneamino]propanoate
CID 135433741
2-[(E)-[[4-(dimethylamino)phenyl]-[(E)-(2-hydroxyphenyl)methylideneamino]methyl]iminomethyl]phenol
CID 177409649
3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol
CID 137048025
zinc 2-(methyliminomethyl)phenol
CID 135422153

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol?
The IUPAC name of 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol (CID 136722731) is 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol?
The canonical SMILES for 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol is C[C@H](/N=C\c1ccccc1O)C(O)(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol?
The InChIKey is GYDROZMPHURHBA-HEPGXXNFSA-N. The full InChI is InChI=1S/C38H53NO2/c1-25(39-24-26-16-14-15-17-33(26)40)38(41,31-20-27(34(2,3)4)18-28(21-31)35(5,6)7)32-22-29(36(8,9)10)19-30(23-32)37(11,12)13/h14-25,40-41H,1-13H3/b39-24-/t25-/m0/s1.
What are the key properties of 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol?
2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol has a molecular weight of 555.85 g/mol, XLogP of 9.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol is sourced from PubChem (CID 136722731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).