2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate

C22H26N2O5 — CID 4946919

IUPAC2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
SMILESCc1ccc(OCC(=O)NNC(=O)CCC(=O)OCCc2ccccc2)c(C)c1
InChIInChI=1S/C22H26N2O5/c1-16-8-9-19(17(2)14-16)29-15-21(26)24-23-20(25)10-11-22(27)28-13-12-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyIADBXAVXHBSTQW-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.40
Rot. Bonds9

About 2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate

2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate (PubChem CID 4946919) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
PubChem CID4946919
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
SMILESCc1ccc(OCC(=O)NNC(=O)CCC(=O)OCCc2ccccc2)c(C)c1
InChIInChI=1S/C22H26N2O5/c1-16-8-9-19(17(2)14-16)29-15-21(26)24-23-20(25)10-11-22(27)28-13-12-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyIADBXAVXHBSTQW-UHFFFAOYSA-N
XLogP2.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.40
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-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4947014
3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934480
2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
CID 4946923
5-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949715
N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 909269
2-(2,4-dimethylphenoxy)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46456585
2-(2,4-dimethylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4500297
2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate
CID 4946981
3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate
CID 4934424
2-(2,4-dimethylphenoxy)-N-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 108551090
N-[2-(4-aminophenyl)ethyl]-2-(2,4-dimethylphenoxy)acetamide;hydrochloride
CID 119548927
2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide
CID 3462211

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate (CID 4946919) is 2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate is Cc1ccc(OCC(=O)NNC(=O)CCC(=O)OCCc2ccccc2)c(C)c1.
What is the InChIKey of 2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
The InChIKey is IADBXAVXHBSTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-16-8-9-19(17(2)14-16)29-15-21(26)24-23-20(25)10-11-22(27)28-13-12-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate has a molecular weight of 398.46 g/mol, XLogP of 2.40, 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-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 4946919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).