diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate

C14H15Br2NO5 — CID 164687243

IUPACdiethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate
SMILESCCOC(=O)C(/N=C/c1cc(Br)cc(Br)c1O)C(=O)OCC
InChIInChI=1S/C14H15Br2NO5/c1-3-21-13(19)11(14(20)22-4-2)17-7-8-5-9(15)6-10(16)12(8)18/h5-7,11,18H,3-4H2,1-2H3/b17-7+
InChIKeyCQVHXRRGBATXMB-REZTVBANSA-N
MW437.08 g/mol
LogP2.83
Rot. Bonds6

About diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate

diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate (PubChem CID 164687243) has the molecular formula C14H15Br2NO5 and a molecular weight of 437.08 g/mol. Its IUPAC name is diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate
PubChem CID164687243
Molecular FormulaC14H15Br2NO5
Molecular Weight437.08 g/mol
Exact Mass434.93
IUPAC Namediethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate
SMILESCCOC(=O)C(/N=C/c1cc(Br)cc(Br)c1O)C(=O)OCC
InChIInChI=1S/C14H15Br2NO5/c1-3-21-13(19)11(14(20)22-4-2)17-7-8-5-9(15)6-10(16)12(8)18/h5-7,11,18H,3-4H2,1-2H3/b17-7+
InChIKeyCQVHXRRGBATXMB-REZTVBANSA-N
XLogP2.83
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.08
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Transthyretin-IN-1
CID 154702622
ethyl (4R,5R)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 162655675
2,4-Dibromo-6-(2-methoxyethyliminomethyl)phenol
CID 4850802
4-[(E)-(3,5-dibromo-2-hydroxy-phenyl)methyleneamino]-3-hydroxy-butanoic acid
CID 146000702
Ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate
CID 4863484
2,4-Dibromo-6-((((1S)-1-(hydroxymethyl)-2,2-dimethylpropyl)imino)methyl)phenol
CID 135765331
2,4-Dibromo-6-(2-hydroxyethyliminiomethyl)phenolate
CID 136623735
Diethyl 2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]propanedioate
CID 164665068
Diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate
CID 164665566
N-(3,5-dibromosalicylidene)-(S)-valine
CID 135430615
2,4-dibromo-6-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol
CID 136749759
2-[(5-Bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
CID 136910967

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate?
The IUPAC name of diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate (CID 164687243) is diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate.
What is the SMILES notation for diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate?
The canonical SMILES for diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate is CCOC(=O)C(/N=C/c1cc(Br)cc(Br)c1O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate?
The InChIKey is CQVHXRRGBATXMB-REZTVBANSA-N. The full InChI is InChI=1S/C14H15Br2NO5/c1-3-21-13(19)11(14(20)22-4-2)17-7-8-5-9(15)6-10(16)12(8)18/h5-7,11,18H,3-4H2,1-2H3/b17-7+.
What are the key properties of diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate?
diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate has a molecular weight of 437.08 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate is sourced from PubChem (CID 164687243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).