N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide

C17H16BrIN2O3 — CID 135644038

IUPACN-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide
SMILESCc1cccc(C)c1OCC(=O)N/N=C/c1cc(Br)cc(I)c1O
InChIInChI=1S/C17H16BrIN2O3/c1-10-4-3-5-11(2)17(10)24-9-15(22)21-20-8-12-6-13(18)7-14(19)16(12)23/h3-8,23H,9H2,1-2H3,(H,21,22)/b20-8+
InChIKeyWDXFFOXLGNYBRY-DNTJNYDQSA-N
MW503.13 g/mol
LogP3.91
Rot. Bonds5

About N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide

N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide (PubChem CID 135644038) has the molecular formula C17H16BrIN2O3 and a molecular weight of 503.13 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide
PubChem CID135644038
Molecular FormulaC17H16BrIN2O3
Molecular Weight503.13 g/mol
Exact Mass501.94
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide
SMILESCc1cccc(C)c1OCC(=O)N/N=C/c1cc(Br)cc(I)c1O
InChIInChI=1S/C17H16BrIN2O3/c1-10-4-3-5-11(2)17(10)24-9-15(22)21-20-8-12-6-13(18)7-14(19)16(12)23/h3-8,23H,9H2,1-2H3,(H,21,22)/b20-8+
InChIKeyWDXFFOXLGNYBRY-DNTJNYDQSA-N
XLogP3.91
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.13
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136748198
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 136695896
N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135643908
N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135688686
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135941996
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 136909116
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-[4-[(2S)-butan-2-yl]phenoxy]acetamide
CID 136695784
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579232
N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135941994
N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 136748235
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]acetamide
CID 135716591
N-[(E)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135643906

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide (CID 135644038) is N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide is Cc1cccc(C)c1OCC(=O)N/N=C/c1cc(Br)cc(I)c1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide?
The InChIKey is WDXFFOXLGNYBRY-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H16BrIN2O3/c1-10-4-3-5-11(2)17(10)24-9-15(22)21-20-8-12-6-13(18)7-14(19)16(12)23/h3-8,23H,9H2,1-2H3,(H,21,22)/b20-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide?
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide has a molecular weight of 503.13 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide is sourced from PubChem (CID 135644038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).