[2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate

C21H22N2O6 — CID 17261455

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
SMILESCOc1ccc(C(=O)COC(=O)CCCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O6/c1-28-17-12-10-15(11-13-17)18(24)14-29-20(26)9-5-8-19(25)22-23-21(27)16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,22,25)(H,23,27)
InChIKeyUNHLQPOSRNWZDK-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.05
Rot. Bonds9

About [2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate

[2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate (PubChem CID 17261455) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
PubChem CID17261455
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
SMILESCOc1ccc(C(=O)COC(=O)CCCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O6/c1-28-17-12-10-15(11-13-17)18(24)14-29-20(26)9-5-8-19(25)22-23-21(27)16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,22,25)(H,23,27)
InChIKeyUNHLQPOSRNWZDK-UHFFFAOYSA-N
XLogP2.05
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2523165
1-N',9-N'-bis(4-methoxybenzoyl)nonanedihydrazide
CID 3123941
1-N',4-N'-bis(4-methoxybenzoyl)butanedihydrazide
CID 3140699
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 3365886
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
[2-(2,3-dimethylanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
CID 17260653
4-ethoxy-N'-[4-(4-methoxyphenoxy)butanoyl]benzohydrazide
CID 9492733
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827628
[2-(3-chloroanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
CID 17258404
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644714
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylpentanoate
CID 7848039
N'-[4-(2-methoxyethoxy)butanoyl]benzohydrazide
CID 47365652

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate (CID 17261455) is [2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate is COc1ccc(C(=O)COC(=O)CCCC(=O)NNC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate?
The InChIKey is UNHLQPOSRNWZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-28-17-12-10-15(11-13-17)18(24)14-29-20(26)9-5-8-19(25)22-23-21(27)16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,22,25)(H,23,27).
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate has a molecular weight of 398.42 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate is sourced from PubChem (CID 17261455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).