2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

C16H13BrI2N2O4 — CID 136748227

IUPAC2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
SMILESCOc1cc(Br)ccc1OCC(=O)N/N=C\c1cc(I)c(O)c(I)c1
InChIInChI=1S/C16H13BrI2N2O4/c1-24-14-6-10(17)2-3-13(14)25-8-15(22)21-20-7-9-4-11(18)16(23)12(19)5-9/h2-7,23H,8H2,1H3,(H,21,22)/b20-7-
InChIKeyICYUUKHIGZUXHL-SCDVKCJHSA-N
MW631.00 g/mol
LogP3.90
Rot. Bonds6

About 2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (PubChem CID 136748227) has the molecular formula C16H13BrI2N2O4 and a molecular weight of 631.00 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
PubChem CID136748227
Molecular FormulaC16H13BrI2N2O4
Molecular Weight631.00 g/mol
Exact Mass629.81
IUPAC Name2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
SMILESCOc1cc(Br)ccc1OCC(=O)N/N=C\c1cc(I)c(O)c(I)c1
InChIInChI=1S/C16H13BrI2N2O4/c1-24-14-6-10(17)2-3-13(14)25-8-15(22)21-20-7-9-4-11(18)16(23)12(19)5-9/h2-7,23H,8H2,1H3,(H,21,22)/b20-7-
InChIKeyICYUUKHIGZUXHL-SCDVKCJHSA-N
XLogP3.90
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.00
LogP ≤ 53.90
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

2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 1246272
2-(2-ethoxyphenoxy)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135614416
2-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135579428
2-(4-bromo-2-ethylphenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19208361
2-(2,4-dibromophenoxy)-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]acetamide
CID 5205408
2-(2,6-dibromo-4-methylphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136815939
2-(2,4-dibromophenoxy)-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 19189995
2-(4-bromo-2-methylphenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 3422620
2-(2,6-dimethylphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136748198
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 19207996
2-(4-bromo-2-chlorophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135589008
2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135420094

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (CID 136748227) is 2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is COc1cc(Br)ccc1OCC(=O)N/N=C\c1cc(I)c(O)c(I)c1.
What is the InChIKey of 2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
The InChIKey is ICYUUKHIGZUXHL-SCDVKCJHSA-N. The full InChI is InChI=1S/C16H13BrI2N2O4/c1-24-14-6-10(17)2-3-13(14)25-8-15(22)21-20-7-9-4-11(18)16(23)12(19)5-9/h2-7,23H,8H2,1H3,(H,21,22)/b20-7-.
What are the key properties of 2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide has a molecular weight of 631.00 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 136748227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).