2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol

C30H28N2O2 — CID 136866110

IUPAC2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol
SMILESCc1ccc(O)c(/C=N/[C@@H](c2ccccc2)[C@@H](/N=C/c2cc(C)ccc2O)c2ccccc2)c1
InChIInChI=1S/C30H28N2O2/c1-21-13-15-27(33)25(17-21)19-31-29(23-9-5-3-6-10-23)30(24-11-7-4-8-12-24)32-20-26-18-22(2)14-16-28(26)34/h3-20,29-30,33-34H,1-2H3/b31-19+,32-20+/t29-,30-/m0/s1
InChIKeyJOTKLGKMGZNEHJ-ITVZCETASA-N
MW448.57 g/mol
LogP6.74
Rot. Bonds7

About 2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol

2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol (PubChem CID 136866110) has the molecular formula C30H28N2O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol
PubChem CID136866110
Molecular FormulaC30H28N2O2
Molecular Weight448.57 g/mol
Exact Mass448.22
IUPAC Name2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol
SMILESCc1ccc(O)c(/C=N/[C@@H](c2ccccc2)[C@@H](/N=C/c2cc(C)ccc2O)c2ccccc2)c1
InChIInChI=1S/C30H28N2O2/c1-21-13-15-27(33)25(17-21)19-31-29(23-9-5-3-6-10-23)30(24-11-7-4-8-12-24)32-20-26-18-22(2)14-16-28(26)34/h3-20,29-30,33-34H,1-2H3/b31-19+,32-20+/t29-,30-/m0/s1
InChIKeyJOTKLGKMGZNEHJ-ITVZCETASA-N
XLogP6.74
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol with MolForge

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Related Compounds

2-[(1-hydroxy-1-phenylpropan-2-yl)iminomethyl]-4-methylphenol
CID 136861223
4-tert-butyl-2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol
CID 135512991
2-[[1-[(2-hydroxyphenyl)methylideneamino]-1-phenylpropan-2-yl]iminomethyl]phenol
CID 154704907
4-methyl-2-(2-methylpropyliminomethyl)phenol
CID 137081828
2-[4-[(2-hydroxy-5-methylphenyl)methylideneamino]butyliminomethyl]-4-methylphenol
CID 136759942
2-[[3-[(2-hydroxy-5-methylphenyl)methylideneamino]naphthalen-2-yl]iminomethyl]-4-methylphenol
CID 137037421
4-methyl-2-[(2-methylphenyl)iminomethyl]phenol
CID 136675822
1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
2-[[(1R,2S)-1,2-bis(3-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
CID 135431645
chlororuthenium;1-methyl-4-propan-2-ylbenzene;2-[[(1S)-1-phenylethyl]iminomethyl]phenol
CID 135405295
2,6-bis[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-4-methylphenol
CID 136883517
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]benzamide
CID 135406892

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol?
The IUPAC name of 2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol (CID 136866110) is 2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol.
What is the SMILES notation for 2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol?
The canonical SMILES for 2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol is Cc1ccc(O)c(/C=N/[C@@H](c2ccccc2)[C@@H](/N=C/c2cc(C)ccc2O)c2ccccc2)c1.
What is the InChIKey of 2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol?
The InChIKey is JOTKLGKMGZNEHJ-ITVZCETASA-N. The full InChI is InChI=1S/C30H28N2O2/c1-21-13-15-27(33)25(17-21)19-31-29(23-9-5-3-6-10-23)30(24-11-7-4-8-12-24)32-20-26-18-22(2)14-16-28(26)34/h3-20,29-30,33-34H,1-2H3/b31-19+,32-20+/t29-,30-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol?
2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol has a molecular weight of 448.57 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol is sourced from PubChem (CID 136866110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).