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

C16H13Br3N2O4 — CID 136791869

IUPAC2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OCC(=O)N/N=C\c2cc(Br)cc(Br)c2O)c(Br)c1
InChIInChI=1S/C16H13Br3N2O4/c1-24-11-2-3-14(12(18)6-11)25-8-15(22)21-20-7-9-4-10(17)5-13(19)16(9)23/h2-7,23H,8H2,1H3,(H,21,22)/b20-7-
InChIKeyWUOYBDRUEFVFJL-SCDVKCJHSA-N
MW537.00 g/mol
LogP4.22
Rot. Bonds6

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

2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136791869) has the molecular formula C16H13Br3N2O4 and a molecular weight of 537.00 g/mol. Its IUPAC name is 2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID136791869
Molecular FormulaC16H13Br3N2O4
Molecular Weight537.00 g/mol
Exact Mass533.84
IUPAC Name2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OCC(=O)N/N=C\c2cc(Br)cc(Br)c2O)c(Br)c1
InChIInChI=1S/C16H13Br3N2O4/c1-24-11-2-3-14(12(18)6-11)25-8-15(22)21-20-7-9-4-10(17)5-13(19)16(9)23/h2-7,23H,8H2,1H3,(H,21,22)/b20-7-
InChIKeyWUOYBDRUEFVFJL-SCDVKCJHSA-N
XLogP4.22
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.00
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-bromo-4-methoxyphenoxy)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135479468
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135645121
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 4235876
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166
2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135607176
2-(2-bromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3995344
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135644049
N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479546
[2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 2833211
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 136820235
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 19182694

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 136791869) is 2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is COc1ccc(OCC(=O)N/N=C\c2cc(Br)cc(Br)c2O)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is WUOYBDRUEFVFJL-SCDVKCJHSA-N. The full InChI is InChI=1S/C16H13Br3N2O4/c1-24-11-2-3-14(12(18)6-11)25-8-15(22)21-20-7-9-4-10(17)5-13(19)16(9)23/h2-7,23H,8H2,1H3,(H,21,22)/b20-7-.
What are the key properties of 2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 537.00 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136791869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).