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

C16H13Br3N2O4 — CID 1246272

IUPAC2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(Br)ccc1OCC(=O)NN=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H13Br3N2O4/c1-24-14-6-10(17)2-3-13(14)25-8-15(22)21-20-7-9-4-11(18)5-12(19)16(9)23/h2-7,23H,8H2,1H3,(H,21,22)
InChIKeyRFPSOUXOIXOKTE-UHFFFAOYSA-N
MW537.00 g/mol
LogP4.22
Rot. Bonds6

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

2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 1246272) has the molecular formula C16H13Br3N2O4 and a molecular weight of 537.00 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID1246272
Molecular FormulaC16H13Br3N2O4
Molecular Weight537.00 g/mol
Exact Mass533.84
IUPAC Name2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(Br)ccc1OCC(=O)NN=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H13Br3N2O4/c1-24-14-6-10(17)2-3-13(14)25-8-15(22)21-20-7-9-4-11(18)5-12(19)16(9)23/h2-7,23H,8H2,1H3,(H,21,22)
InChIKeyRFPSOUXOIXOKTE-UHFFFAOYSA-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-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136791869
N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479546
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884089
2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136748227
2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135420094
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135644049
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135645121
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135941996
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 136820235
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 3788031
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 4175101
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136749314

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 1246272) is 2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is COc1cc(Br)ccc1OCC(=O)NN=Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of 2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is RFPSOUXOIXOKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br3N2O4/c1-24-14-6-10(17)2-3-13(14)25-8-15(22)21-20-7-9-4-11(18)5-12(19)16(9)23/h2-7,23H,8H2,1H3,(H,21,22).
What are the key properties of 2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
2-(4-bromo-2-methoxyphenoxy)-N-[(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-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1246272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).