2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate

C22H24Cl2N2O5 — CID 4946981

IUPAC2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NNC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C22H24Cl2N2O5/c23-17-8-9-19(18(24)15-17)30-13-4-7-20(27)25-26-21(28)10-11-22(29)31-14-12-16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2,(H,25,27)(H,26,28)
InChIKeyZEKHHKAGFGAWHF-UHFFFAOYSA-N
MW467.35 g/mol
LogP3.87
Rot. Bonds11

About 2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate

2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate (PubChem CID 4946981) has the molecular formula C22H24Cl2N2O5 and a molecular weight of 467.35 g/mol. Its IUPAC name is 2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate
PubChem CID4946981
Molecular FormulaC22H24Cl2N2O5
Molecular Weight467.35 g/mol
Exact Mass466.11
IUPAC Name2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NNC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C22H24Cl2N2O5/c23-17-8-9-19(18(24)15-17)30-13-4-7-20(27)25-26-21(28)10-11-22(29)31-14-12-16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2,(H,25,27)(H,26,28)
InChIKeyZEKHHKAGFGAWHF-UHFFFAOYSA-N
XLogP3.87
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
4-(2,4-dichlorophenoxy)-N-(4-phenylbutyl)butanamide
CID 2841932
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 25365035
4-[3-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 24538199
2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate
CID 4946830
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-phenylbenzohydrazide
CID 3267153
3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate
CID 4924066
N'-[2-(2,4-dichlorophenoxy)acetyl]-3-phenoxypropanehydrazide
CID 19168021
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 5229244
2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4947014
1-N',5-N'-bis[2-(2,4-dichlorophenoxy)acetyl]pentanedihydrazide
CID 3363801

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate (CID 4946981) is 2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate is O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=O)CCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate?
The InChIKey is ZEKHHKAGFGAWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5/c23-17-8-9-19(18(24)15-17)30-13-4-7-20(27)25-26-21(28)10-11-22(29)31-14-12-16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2,(H,25,27)(H,26,28).
What are the key properties of 2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate?
2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate has a molecular weight of 467.35 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 4946981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).