ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate

C20H23BrN2O4 — CID 42370751

IUPACethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate
SMILESCCOC(=O)[C@@H](CC)/C(C)=N/NC(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C20H23BrN2O4/c1-4-15(20(25)26-5-2)13(3)22-23-18(24)12-27-17-11-10-14-8-6-7-9-16(14)19(17)21/h6-11,15H,4-5,12H2,1-3H3,(H,23,24)/b22-13+/t15-/m0/s1
InChIKeyUUVIGYNORAAXFR-NSMHLIOHSA-N
MW435.32 g/mol
LogP4.06
Rot. Bonds8

About ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate

ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate (PubChem CID 42370751) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate
PubChem CID42370751
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Nameethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate
SMILESCCOC(=O)[C@@H](CC)/C(C)=N/NC(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C20H23BrN2O4/c1-4-15(20(25)26-5-2)13(3)22-23-18(24)12-27-17-11-10-14-8-6-7-9-16(14)19(17)21/h6-11,15H,4-5,12H2,1-3H3,(H,23,24)/b22-13+/t15-/m0/s1
InChIKeyUUVIGYNORAAXFR-NSMHLIOHSA-N
XLogP4.06
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3Z)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate
CID 98073371
2-(1-bromonaphthalen-2-yl)oxy-N-[(E)-1,1-diphenylpropan-2-ylideneamino]acetamide
CID 54785322
2-(1-bromonaphthalen-2-yl)oxy-N-[(E)-butan-2-ylideneamino]acetamide
CID 7269676
ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate
CID 4046446
ethyl 2-[(E)-C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate
CID 45146406
N-(2-acetamidophenyl)-2-(1-bromonaphthalen-2-yl)oxyacetamide
CID 1300372
2-(1-bromonaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide
CID 7642347
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxyacetamide
CID 6876568
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
methyl 3-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-3-oxopropanoate
CID 28638196
ethyl (3Z)-3-[[2-(2,4-dibromophenoxy)acetyl]hydrazinylidene]-2-methylbutanoate
CID 6124106
2-(1-bromonaphthalen-2-yl)oxy-N-(1,3-diphenylprop-2-enylideneamino)acetamide
CID 4635210

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate?
The IUPAC name of ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate (CID 42370751) is ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate.
What is the SMILES notation for ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate?
The canonical SMILES for ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate is CCOC(=O)[C@@H](CC)/C(C)=N/NC(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate?
The InChIKey is UUVIGYNORAAXFR-NSMHLIOHSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-4-15(20(25)26-5-2)13(3)22-23-18(24)12-27-17-11-10-14-8-6-7-9-16(14)19(17)21/h6-11,15H,4-5,12H2,1-3H3,(H,23,24)/b22-13+/t15-/m0/s1.
What are the key properties of ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate?
ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate has a molecular weight of 435.32 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate is sourced from PubChem (CID 42370751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).