4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid

C21H21ClN2O3 — CID 70468641

IUPAC4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid
SMILESO=C(O)c1ccc(C(C(=O)C=Cc2ccc(Cl)cc2)N2CCNCC2)cc1
InChIInChI=1S/C21H21ClN2O3/c22-18-8-1-15(2-9-18)3-10-19(25)20(24-13-11-23-12-14-24)16-4-6-17(7-5-16)21(26)27/h1-10,20,23H,11-14H2,(H,26,27)
InChIKeyJIURAYGPTQOMHV-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.27
Rot. Bonds6

About 4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid

4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid (PubChem CID 70468641) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid
PubChem CID70468641
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid
SMILESO=C(O)c1ccc(C(C(=O)C=Cc2ccc(Cl)cc2)N2CCNCC2)cc1
InChIInChI=1S/C21H21ClN2O3/c22-18-8-1-15(2-9-18)3-10-19(25)20(24-13-11-23-12-14-24)16-4-6-17(7-5-16)21(26)27/h1-10,20,23H,11-14H2,(H,26,27)
InChIKeyJIURAYGPTQOMHV-UHFFFAOYSA-N
XLogP3.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid (CID 70468641) is 4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid is O=C(O)c1ccc(C(C(=O)C=Cc2ccc(Cl)cc2)N2CCNCC2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid?
The InChIKey is JIURAYGPTQOMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-18-8-1-15(2-9-18)3-10-19(25)20(24-13-11-23-12-14-24)16-4-6-17(7-5-16)21(26)27/h1-10,20,23H,11-14H2,(H,26,27).
What are the key properties of 4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid?
4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid has a molecular weight of 384.86 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-2-oxo-1-piperazin-1-ylbut-3-enyl]benzoic acid is sourced from PubChem (CID 70468641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).