ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate

C19H18BrClN2O6 — CID 4932707

IUPACethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=O)COc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C19H18BrClN2O6/c1-2-27-19(26)12-3-6-14(7-4-12)28-10-17(24)22-23-18(25)11-29-16-8-5-13(20)9-15(16)21/h3-9H,2,10-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyPXUAMSDRPBNQRJ-UHFFFAOYSA-N
MW485.72 g/mol
LogP2.88
Rot. Bonds8

About ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate

ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4932707) has the molecular formula C19H18BrClN2O6 and a molecular weight of 485.72 g/mol. Its IUPAC name is ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4932707
Molecular FormulaC19H18BrClN2O6
Molecular Weight485.72 g/mol
Exact Mass484.00
IUPAC Nameethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=O)COc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C19H18BrClN2O6/c1-2-27-19(26)12-3-6-14(7-4-12)28-10-17(24)22-23-18(25)11-29-16-8-5-13(20)9-15(16)21/h3-9H,2,10-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyPXUAMSDRPBNQRJ-UHFFFAOYSA-N
XLogP2.88
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.72
LogP ≤ 52.88
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-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 54790917
ethyl 4-[2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932671
ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932710
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 3650888
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-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17074198
ethyl 5-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-chlorobenzoate
CID 92646634
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-naphthalen-2-yloxyacetohydrazide
CID 4632609
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-(4-bromo-2-propan-2-ylphenoxy)acetohydrazide
CID 17189105
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]tetradecanehydrazide
CID 54792058

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 4932707) is ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)NNC(=O)COc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is PXUAMSDRPBNQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2O6/c1-2-27-19(26)12-3-6-14(7-4-12)28-10-17(24)22-23-18(25)11-29-16-8-5-13(20)9-15(16)21/h3-9H,2,10-11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate?
ethyl 4-[2-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 485.72 g/mol, XLogP of 2.88, 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-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4932707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).