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

C17H15Br3N2O3 — CID 136511083

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)NN=Cc2cc(Br)c(O)c(Br)c2)cc(C)c1Br
InChIInChI=1S/C17H15Br3N2O3/c1-9-3-12(4-10(2)16(9)20)25-8-15(23)22-21-7-11-5-13(18)17(24)14(19)6-11/h3-7,24H,8H2,1-2H3,(H,22,23)
InChIKeyINSPFCVBHRJHDK-UHFFFAOYSA-N
MW535.03 g/mol
LogP4.83
Rot. Bonds5

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

2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136511083) has the molecular formula C17H15Br3N2O3 and a molecular weight of 535.03 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID136511083
Molecular FormulaC17H15Br3N2O3
Molecular Weight535.03 g/mol
Exact Mass531.86
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)NN=Cc2cc(Br)c(O)c(Br)c2)cc(C)c1Br
InChIInChI=1S/C17H15Br3N2O3/c1-9-3-12(4-10(2)16(9)20)25-8-15(23)22-21-7-11-5-13(18)17(24)14(19)6-11/h3-7,24H,8H2,1-2H3,(H,22,23)
InChIKeyINSPFCVBHRJHDK-UHFFFAOYSA-N
XLogP4.83
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.03
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135643849
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(4-ethylphenoxy)acetamide
CID 136659890
2-(4-bromophenoxy)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]acetamide
CID 135719912
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide
CID 94842273
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]acetamide
CID 136611802
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135873416
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
CID 135643663
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 6308194
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 135719900
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316103
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-bromophenoxy)acetamide
CID 135605759
2-(2,4-dibromophenoxy)-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]acetamide
CID 5205408

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide (CID 136511083) is 2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide is Cc1cc(OCC(=O)NN=Cc2cc(Br)c(O)c(Br)c2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is INSPFCVBHRJHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br3N2O3/c1-9-3-12(4-10(2)16(9)20)25-8-15(23)22-21-7-11-5-13(18)17(24)14(19)6-11/h3-7,24H,8H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 535.03 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136511083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).