2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol

C38H52ClNO2 — CID 136722734

IUPAC2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol
SMILESC[C@H](/N=C\c1cc(Cl)ccc1O)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/C38H52ClNO2/c1-24(40-23-25-16-32(39)14-15-33(25)41)38(42,30-19-26(34(2,3)4)17-27(20-30)35(5,6)7)31-21-28(36(8,9)10)18-29(22-31)37(11,12)13/h14-24,41-42H,1-13H3/b40-23-/t24-/m0/s1
InChIKeyILGVFMKMIFSHJW-PFSOFZSESA-N
MW590.29 g/mol
LogP9.98
Rot. Bonds5

About 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol

2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol (PubChem CID 136722734) has the molecular formula C38H52ClNO2 and a molecular weight of 590.29 g/mol. Its IUPAC name is 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol
PubChem CID136722734
Molecular FormulaC38H52ClNO2
Molecular Weight590.29 g/mol
Exact Mass589.37
IUPAC Name2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol
SMILESC[C@H](/N=C\c1cc(Cl)ccc1O)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/C38H52ClNO2/c1-24(40-23-25-16-32(39)14-15-33(25)41)38(42,30-19-26(34(2,3)4)17-27(20-30)35(5,6)7)31-21-28(36(8,9)10)18-29(22-31)37(11,12)13/h14-24,41-42H,1-13H3/b40-23-/t24-/m0/s1
InChIKeyILGVFMKMIFSHJW-PFSOFZSESA-N
XLogP9.98
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.29
LogP ≤ 59.98
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]phenol
CID 136722731
(2S)-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]propanoic acid
CID 136916103
4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol
CID 135764276
4-chloro-2-[4-[(5-chloro-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136909314
4-chloro-2-[(E)-ethoxyiminomethyl]phenol
CID 135674625
2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol
CID 136802639
4-chloro-2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]phenol
CID 145079806
4-chloro-2-[(4-hydroxyphenyl)iminomethyl]phenol
CID 135757927
4-chloro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 162650883
1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]urea
CID 135527074
2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol
CID 139933303
4-chloro-2-[[2-hydroxy-2-(2-methylphenyl)ethyl]iminomethyl]phenol
CID 136703874

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol?
The IUPAC name of 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol (CID 136722734) is 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol.
What is the SMILES notation for 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol?
The canonical SMILES for 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol is C[C@H](/N=C\c1cc(Cl)ccc1O)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]-4-chlorophenol?
The InChIKey is ILGVFMKMIFSHJW-PFSOFZSESA-N. The full InChI is InChI=1S/C38H52ClNO2/c1-24(40-23-25-16-32(39)14-15-33(25)41)38(42,30-19-26(34(2,3)4)17-27(20-30)35(5,6)7)31-21-28(36(8,9)10)18-29(22-31)37(11,12)13/h14-24,41-42H,1-13H3/b40-23-/t24-/m0/s1.
What are the key properties of 2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol?
2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol has a molecular weight of 590.29 g/mol, XLogP of 9.98, 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]-4-chlorophenol is sourced from PubChem (CID 136722734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).