2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide

C17H15BrClIN2O4 — CID 135614187

IUPAC2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Br)cc(I)c1O
InChIInChI=1S/C17H15BrClIN2O4/c1-2-25-15-6-10(5-13(20)17(15)24)8-21-22-16(23)9-26-14-4-3-11(19)7-12(14)18/h3-8,24H,2,9H2,1H3,(H,22,23)/b21-8+
InChIKeyITKXVUKPGZRUGC-ODCIPOBUSA-N
MW553.58 g/mol
LogP4.34
Rot. Bonds7

About 2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide

2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide (PubChem CID 135614187) has the molecular formula C17H15BrClIN2O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
PubChem CID135614187
Molecular FormulaC17H15BrClIN2O4
Molecular Weight553.58 g/mol
Exact Mass551.89
IUPAC Name2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Br)cc(I)c1O
InChIInChI=1S/C17H15BrClIN2O4/c1-2-25-15-6-10(5-13(20)17(15)24)8-21-22-16(23)9-26-14-4-3-11(19)7-12(14)18/h3-8,24H,2,9H2,1H3,(H,22,23)/b21-8+
InChIKeyITKXVUKPGZRUGC-ODCIPOBUSA-N
XLogP4.34
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 135606014
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 4521282
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 135605761
2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
CID 135531760
N-(4-chlorophenyl)-N'-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]propanediamide
CID 3509912
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135479274
2-(2-ethoxyphenoxy)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135614416
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135644310
4-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135579323
[4-[(Z)-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 6302856
2-(2-bromo-4-chlorophenoxy)-N-[(4-chloro-3-methoxyphenyl)methylideneamino]acetamide
CID 1138563
N-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 137064523

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide (CID 135614187) is 2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide is CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Br)cc(I)c1O.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide?
The InChIKey is ITKXVUKPGZRUGC-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H15BrClIN2O4/c1-2-25-15-6-10(5-13(20)17(15)24)8-21-22-16(23)9-26-14-4-3-11(19)7-12(14)18/h3-8,24H,2,9H2,1H3,(H,22,23)/b21-8+.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide?
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide has a molecular weight of 553.58 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135614187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).