3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate

C22H26N2O5 — CID 4934480

IUPAC3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
SMILESCc1ccccc1OCC(=O)NNC(=O)CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-17-8-5-6-12-19(17)29-16-21(26)24-23-20(25)13-14-22(27)28-15-7-11-18-9-3-2-4-10-18/h2-6,8-10,12H,7,11,13-16H2,1H3,(H,23,25)(H,24,26)
InChIKeyAYWVDNXDODSCBB-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.48
Rot. Bonds10

About 3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate

3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate (PubChem CID 4934480) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
PubChem CID4934480
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
SMILESCc1ccccc1OCC(=O)NNC(=O)CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-17-8-5-6-12-19(17)29-16-21(26)24-23-20(25)13-14-22(27)28-15-7-11-18-9-3-2-4-10-18/h2-6,8-10,12H,7,11,13-16H2,1H3,(H,23,25)(H,24,26)
InChIKeyAYWVDNXDODSCBB-UHFFFAOYSA-N
XLogP2.48
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.48
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 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923542
3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate
CID 4934424
2-phenylethyl 4-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4946919
2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4947014
3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934472
propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933696
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate
CID 4924066
2-(2,3-dimethylphenoxy)-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 17130266
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 17343916

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate (CID 4934480) is 3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate is Cc1ccccc1OCC(=O)NNC(=O)CCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
The InChIKey is AYWVDNXDODSCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-17-8-5-6-12-19(17)29-16-21(26)24-23-20(25)13-14-22(27)28-15-7-11-18-9-3-2-4-10-18/h2-6,8-10,12H,7,11,13-16H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate?
3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate has a molecular weight of 398.46 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 4934480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).