2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol

C28H22Cl2N2O2 — CID 139203856

IUPAC2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
SMILESOc1c(Cl)cccc1/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/c1cccc(Cl)c1O)c1ccccc1
InChIInChI=1S/C28H22Cl2N2O2/c29-23-15-7-13-21(27(23)33)17-31-25(19-9-3-1-4-10-19)26(20-11-5-2-6-12-20)32-18-22-14-8-16-24(30)28(22)34/h1-18,25-26,33-34H/b31-17+,32-18+/t25-,26-/m0/s1
InChIKeyOLTFEJNFLGLXLC-GGUPIARYSA-N
MW489.40 g/mol
LogP7.43
Rot. Bonds7

About 2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol

2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol (PubChem CID 139203856) has the molecular formula C28H22Cl2N2O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
PubChem CID139203856
Molecular FormulaC28H22Cl2N2O2
Molecular Weight489.40 g/mol
Exact Mass488.11
IUPAC Name2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
SMILESOc1c(Cl)cccc1/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/c1cccc(Cl)c1O)c1ccccc1
InChIInChI=1S/C28H22Cl2N2O2/c29-23-15-7-13-21(27(23)33)17-31-25(19-9-3-1-4-10-19)26(20-11-5-2-6-12-20)32-18-22-14-8-16-24(30)28(22)34/h1-18,25-26,33-34H/b31-17+,32-18+/t25-,26-/m0/s1
InChIKeyOLTFEJNFLGLXLC-GGUPIARYSA-N
XLogP7.43
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbanide;2-chloro-6-(phenyliminomethyl)phenol;zirconium(2+)
CID 135967304
2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese
CID 139264727
2-(benzyliminomethyl)-6-chlorophenol
CID 165349196
2-chloro-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol
CID 135934907
2-[[1-[(2-hydroxyphenyl)methylideneamino]-1-phenylpropan-2-yl]iminomethyl]phenol
CID 154704907
potassium;holmium(3+);bis(2-[[(1R,2R)-2-[(2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate)
CID 139247890
2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
CID 135431645
3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
CID 177394773
2-[[(1S,2R)-1,2-bis(4-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol;cobalt
CID 135514483
1-(2-diphenylphosphanylphenyl)-N-[(2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-1,2-diphenylethyl]methanimine
CID 59365608
2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol
CID 136866110
2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)
CID 139057710

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
The IUPAC name of 2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol (CID 139203856) is 2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
The canonical SMILES for 2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol is Oc1c(Cl)cccc1/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/c1cccc(Cl)c1O)c1ccccc1.
What is the InChIKey of 2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
The InChIKey is OLTFEJNFLGLXLC-GGUPIARYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O2/c29-23-15-7-13-21(27(23)33)17-31-25(19-9-3-1-4-10-19)26(20-11-5-2-6-12-20)32-18-22-14-8-16-24(30)28(22)34/h1-18,25-26,33-34H/b31-17+,32-18+/t25-,26-/m0/s1.
What are the key properties of 2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol has a molecular weight of 489.40 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol is sourced from PubChem (CID 139203856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).