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

C22H26N2O5 — CID 4934472

IUPAC3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate
SMILESCOc1ccc(CC(=O)NNC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O5/c1-28-19-11-9-18(10-12-19)16-21(26)24-23-20(25)13-14-22(27)29-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-16H2,1H3,(H,23,25)(H,24,26)
InChIKeyOFXDGQAANNMOOG-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.34
Rot. Bonds10

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

3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate (PubChem CID 4934472) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate
PubChem CID4934472
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate
SMILESCOc1ccc(CC(=O)NNC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O5/c1-28-19-11-9-18(10-12-19)16-21(26)24-23-20(25)13-14-22(27)29-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-16H2,1H3,(H,23,25)(H,24,26)
InChIKeyOFXDGQAANNMOOG-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
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-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934480
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 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate
CID 4934519
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
bis(3-phenylpropyl) hexanedioate
CID 59854363
N-[3-(4-methoxyphenyl)propyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55919627
3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate
CID 4934424
3-phenylpropyl N-(4-methoxyphenyl)carbamate
CID 102129676
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7210258

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate (CID 4934472) is 3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate is COc1ccc(CC(=O)NNC(=O)CCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate?
The InChIKey is OFXDGQAANNMOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-28-19-11-9-18(10-12-19)16-21(26)24-23-20(25)13-14-22(27)29-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-16H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate?
3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate has a molecular weight of 398.46 g/mol, XLogP of 2.34, 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-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 4934472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).