4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol

C23H22ClN3O2 — CID 3109077

IUPAC4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol
SMILESCC(C)(C)c1ccc(O)c(/N=C/c2cc(/N=N/c3cccc(Cl)c3)ccc2O)c1
InChIInChI=1S/C23H22ClN3O2/c1-23(2,3)16-7-9-22(29)20(12-16)25-14-15-11-19(8-10-21(15)28)27-26-18-6-4-5-17(24)13-18/h4-14,28-29H,1-3H3/b25-14+,27-26+
InChIKeyYVVSOYHUIREDHJ-VEVCQMGESA-N
MW407.90 g/mol
LogP7.21
Rot. Bonds4

About 4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol

4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol (PubChem CID 3109077) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol
PubChem CID3109077
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol
SMILESCC(C)(C)c1ccc(O)c(/N=C/c2cc(/N=N/c3cccc(Cl)c3)ccc2O)c1
InChIInChI=1S/C23H22ClN3O2/c1-23(2,3)16-7-9-22(29)20(12-16)25-14-15-11-19(8-10-21(15)28)27-26-18-6-4-5-17(24)13-18/h4-14,28-29H,1-3H3/b25-14+,27-26+
InChIKeyYVVSOYHUIREDHJ-VEVCQMGESA-N
XLogP7.21
TPSA77.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-6-methylphenol
CID 135810322
2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-ethylphenol
CID 2848184
2-[[3-[(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]naphthalen-2-yl]iminomethyl]-4-phenyldiazenylphenol
CID 136823529
4-chloro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 162650883
4-phenyldiazenyl-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 137158226
2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4,6-dimethylphenol
CID 779811
2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-4-phenylphenol
CID 135620021
2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4-ethylphenol
CID 759206
2-[(5-benzyl-2-hydroxyphenyl)methylideneamino]-4-tert-butyl-6-chlorophenol
CID 3788180
4-chloro-2-[(3-fluoro-2-methylphenyl)iminomethyl]phenol
CID 135657382
4-[(3-bromophenyl)diazenyl]-2-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 3892840
4-tert-butyl-2-[(2-hydroxyphenyl)diazenyl]phenol
CID 135787806

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol?
The IUPAC name of 4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol (CID 3109077) is 4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol.
What is the SMILES notation for 4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol?
The canonical SMILES for 4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol is CC(C)(C)c1ccc(O)c(/N=C/c2cc(/N=N/c3cccc(Cl)c3)ccc2O)c1.
What is the InChIKey of 4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol?
The InChIKey is YVVSOYHUIREDHJ-VEVCQMGESA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-23(2,3)16-7-9-22(29)20(12-16)25-14-15-11-19(8-10-21(15)28)27-26-18-6-4-5-17(24)13-18/h4-14,28-29H,1-3H3/b25-14+,27-26+.
What are the key properties of 4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol?
4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol has a molecular weight of 407.90 g/mol, XLogP of 7.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol is sourced from PubChem (CID 3109077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).