3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate

C27H28N2O5 — CID 4934424

IUPAC3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C27H28N2O5/c30-25(17-18-27(32)33-19-9-12-21-10-3-1-4-11-21)28-29-26(31)20-34-24-16-8-7-15-23(24)22-13-5-2-6-14-22/h1-8,10-11,13-16H,9,12,17-20H2,(H,28,30)(H,29,31)
InChIKeyAJVIBDYNVLBHQA-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.84
Rot. Bonds11

About 3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate

3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate (PubChem CID 4934424) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate
PubChem CID4934424
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C27H28N2O5/c30-25(17-18-27(32)33-19-9-12-21-10-3-1-4-11-21)28-29-26(31)20-34-24-16-8-7-15-23(24)22-13-5-2-6-14-22/h1-8,10-11,13-16H,9,12,17-20H2,(H,28,30)(H,29,31)
InChIKeyAJVIBDYNVLBHQA-UHFFFAOYSA-N
XLogP3.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.84
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

3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934480
4-(4-fluorophenoxy)-N'-[2-(2-phenylphenoxy)acetyl]butanehydrazide
CID 46632974
3-(4-methylphenoxy)-N'-[2-(2-phenylphenoxy)acetyl]propanehydrazide
CID 7978332
3-(2-phenylethoxy)-N'-[2-(2-phenylphenoxy)acetyl]benzohydrazide
CID 17134455
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(2-phenylphenoxy)acetate
CID 8920134
3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate
CID 4924066
3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934472
N'-acetyl-2-(2-phenylphenoxy)acetohydrazide
CID 922584
2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4946919
3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923542

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate?
The IUPAC name of 3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate (CID 4934424) is 3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate.
What is the SMILES notation for 3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate?
The canonical SMILES for 3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate is O=C(CCC(=O)OCCCc1ccccc1)NNC(=O)COc1ccccc1-c1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate?
The InChIKey is AJVIBDYNVLBHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c30-25(17-18-27(32)33-19-9-12-21-10-3-1-4-11-21)28-29-26(31)20-34-24-16-8-7-15-23(24)22-13-5-2-6-14-22/h1-8,10-11,13-16H,9,12,17-20H2,(H,28,30)(H,29,31).
What are the key properties of 3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate?
3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate has a molecular weight of 460.53 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate is sourced from PubChem (CID 4934424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).