3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate

C22H24BrClN2O5 — CID 4924066

IUPAC3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)NNC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C22H24BrClN2O5/c23-17-11-12-19(18(24)14-17)31-15-21(28)26-25-20(27)9-4-10-22(29)30-13-5-8-16-6-2-1-3-7-16/h1-3,6-7,11-12,14H,4-5,8-10,13,15H2,(H,25,27)(H,26,28)
InChIKeyARBONBPMICRASK-UHFFFAOYSA-N
MW511.80 g/mol
LogP3.97
Rot. Bonds11

About 3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate

3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate (PubChem CID 4924066) has the molecular formula C22H24BrClN2O5 and a molecular weight of 511.80 g/mol. Its IUPAC name is 3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate
PubChem CID4924066
Molecular FormulaC22H24BrClN2O5
Molecular Weight511.80 g/mol
Exact Mass510.06
IUPAC Name3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)NNC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C22H24BrClN2O5/c23-17-11-12-19(18(24)14-17)31-15-21(28)26-25-20(27)9-4-10-22(29)30-13-5-8-16-6-2-1-3-7-16/h1-3,6-7,11-12,14H,4-5,8-10,13,15H2,(H,25,27)(H,26,28)
InChIKeyARBONBPMICRASK-UHFFFAOYSA-N
XLogP3.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.80
LogP ≤ 53.97
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

N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid
CID 4632414
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-(2-phenylethoxy)benzohydrazide
CID 17134531
2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate
CID 4946981
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]tetradecanehydrazide
CID 54792058
3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934480
2-(4-bromo-2-chlorophenoxy)-N-[3-(2-phenylethoxy)phenyl]acetamide
CID 17142159
3-phenylpropyl 4-oxo-4-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butanoate
CID 4934424
2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4947014
3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923542
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-phenylprop-2-enehydrazide
CID 4632407
2-(4-bromo-2-chlorophenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4633037

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate (CID 4924066) is 3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate is O=C(CCCC(=O)OCCCc1ccccc1)NNC(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate?
The InChIKey is ARBONBPMICRASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN2O5/c23-17-11-12-19(18(24)14-17)31-15-21(28)26-25-20(27)9-4-10-22(29)30-13-5-8-16-6-2-1-3-7-16/h1-3,6-7,11-12,14H,4-5,8-10,13,15H2,(H,25,27)(H,26,28).
What are the key properties of 3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate?
3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate has a molecular weight of 511.80 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-5-oxopentanoate is sourced from PubChem (CID 4924066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).