propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate

C23H27BrN2O6 — CID 4961187

IUPACpropyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=O)C(C)Oc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C23H27BrN2O6/c1-5-10-30-23(29)17-6-8-19(9-7-17)31-13-20(27)25-26-22(28)16(4)32-21-14(2)11-18(24)12-15(21)3/h6-9,11-12,16H,5,10,13H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyGSTYYTSSOSICOA-UHFFFAOYSA-N
MW507.38 g/mol
LogP3.63
Rot. Bonds9

About propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate

propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4961187) has the molecular formula C23H27BrN2O6 and a molecular weight of 507.38 g/mol. Its IUPAC name is propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4961187
Molecular FormulaC23H27BrN2O6
Molecular Weight507.38 g/mol
Exact Mass506.11
IUPAC Namepropyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=O)C(C)Oc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C23H27BrN2O6/c1-5-10-30-23(29)17-6-8-19(9-7-17)31-13-20(27)25-26-22(28)16(4)32-21-14(2)11-18(24)12-15(21)3/h6-9,11-12,16H,5,10,13H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyGSTYYTSSOSICOA-UHFFFAOYSA-N
XLogP3.63
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 53.63
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

propyl 4-[2-[2-[2-(2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4958742
ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932710
propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4951438
propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17130058
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
N'-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]-4-(2-methylpropoxy)benzohydrazide
CID 4961190
2-(4-bromo-2,6-dimethylphenoxy)-N'-[2-(2-methylphenoxy)acetyl]propanehydrazide
CID 4961130
propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17189749
propyl 4-[2-[2-[2-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927797
propyl 4-[2-[2-[2-(3-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4928819
2-(4-bromo-2,6-dimethylphenoxy)-N'-[2-(4-methoxyphenyl)acetyl]propanehydrazide
CID 4961122
2-(4-chlorophenoxy)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]propanehydrazide
CID 4944212

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 4961187) is propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate is CCCOC(=O)c1ccc(OCC(=O)NNC(=O)C(C)Oc2c(C)cc(Br)cc2C)cc1.
What is the InChIKey of propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is GSTYYTSSOSICOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O6/c1-5-10-30-23(29)17-6-8-19(9-7-17)31-13-20(27)25-26-22(28)16(4)32-21-14(2)11-18(24)12-15(21)3/h6-9,11-12,16H,5,10,13H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate?
propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 507.38 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4961187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).