ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate

C21H23BrN2O6 — CID 4932710

IUPACethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=O)COc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C21H23BrN2O6/c1-4-28-21(27)15-5-7-17(8-6-15)29-11-18(25)23-24-19(26)12-30-20-13(2)9-16(22)10-14(20)3/h5-10H,4,11-12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyRBTCFRMLOHYIOM-UHFFFAOYSA-N
MW479.33 g/mol
LogP2.85
Rot. Bonds8

About ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate

ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4932710) has the molecular formula C21H23BrN2O6 and a molecular weight of 479.33 g/mol. Its IUPAC name is ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4932710
Molecular FormulaC21H23BrN2O6
Molecular Weight479.33 g/mol
Exact Mass478.07
IUPAC Nameethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=O)COc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C21H23BrN2O6/c1-4-28-21(27)15-5-7-17(8-6-15)29-11-18(25)23-24-19(26)12-30-20-13(2)9-16(22)10-14(20)3/h5-10H,4,11-12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyRBTCFRMLOHYIOM-UHFFFAOYSA-N
XLogP2.85
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 3337210
ethyl 4-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 54790917
propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4961187
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
ethyl 4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]benzoate
CID 34568390
ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932707
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4930820
ethyl 4-[2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932671
ethyl 4-[2-[2-(5-bromofuran-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 4932656
ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
CID 34569554
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 3343767

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 4932710) is ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)NNC(=O)COc2c(C)cc(Br)cc2C)cc1.
What is the InChIKey of ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is RBTCFRMLOHYIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O6/c1-4-28-21(27)15-5-7-17(8-6-15)29-11-18(25)23-24-19(26)12-30-20-13(2)9-16(22)10-14(20)3/h5-10H,4,11-12H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate?
ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 479.33 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4932710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).