2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate

C21H23BrN2O5 — CID 4947014

IUPAC2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
SMILESCc1ccc(OCC(=O)NNC(=O)CCC(=O)OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C21H23BrN2O5/c1-15-7-8-18(17(22)13-15)29-14-20(26)24-23-19(25)9-10-21(27)28-12-11-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,23,25)(H,24,26)
InChIKeyZPMWENSRVVFCHC-UHFFFAOYSA-N
MW463.33 g/mol
LogP2.85
Rot. Bonds9

About 2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate

2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate (PubChem CID 4947014) has the molecular formula C21H23BrN2O5 and a molecular weight of 463.33 g/mol. Its IUPAC name is 2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
PubChem CID4947014
Molecular FormulaC21H23BrN2O5
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC Name2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
SMILESCc1ccc(OCC(=O)NNC(=O)CCC(=O)OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C21H23BrN2O5/c1-15-7-8-18(17(22)13-15)29-14-20(26)24-23-19(25)9-10-21(27)28-12-11-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,23,25)(H,24,26)
InChIKeyZPMWENSRVVFCHC-UHFFFAOYSA-N
XLogP2.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4946919
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
CID 5089781
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933738
2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
CID 4946923
3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934480
2-(2-bromo-4-methylphenoxy)-N-[3-(3-phenylpropoxy)phenyl]acetamide
CID 17133202
2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate
CID 4946981
2-(2-bromo-4-methylphenoxy)-N'-(1-phenylprop-1-enyl)acetohydrazide
CID 4280301
3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate
CID 4934519
3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate
CID 4924066
(2R)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-methoxy-2-phenylacetohydrazide
CID 40572245

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate (CID 4947014) is 2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate is Cc1ccc(OCC(=O)NNC(=O)CCC(=O)OCCc2ccccc2)c(Br)c1.
What is the InChIKey of 2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
The InChIKey is ZPMWENSRVVFCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5/c1-15-7-8-18(17(22)13-15)29-14-20(26)24-23-19(25)9-10-21(27)28-12-11-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate has a molecular weight of 463.33 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 4947014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).