2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid

C15H17ClN2O3 — CID 66793074

IUPAC2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid
SMILESC=C(C)c1cc(Cl)ccc1N1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C15H17ClN2O3/c1-10(2)12-9-11(16)3-4-13(12)17-5-7-18(8-6-17)14(19)15(20)21/h3-4,9H,1,5-8H2,2H3,(H,20,21)
InChIKeyXYZJJQCLXWWXAV-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.11
Rot. Bonds2

About 2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid

2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid (PubChem CID 66793074) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid
PubChem CID66793074
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid
SMILESC=C(C)c1cc(Cl)ccc1N1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C15H17ClN2O3/c1-10(2)12-9-11(16)3-4-13(12)17-5-7-18(8-6-17)14(19)15(20)21/h3-4,9H,1,5-8H2,2H3,(H,20,21)
InChIKeyXYZJJQCLXWWXAV-UHFFFAOYSA-N
XLogP2.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592
5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784714
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 114845158
2-(4-aminopiperidin-1-yl)-5-chlorobenzoic acid
CID 55009771
(2,5-dichlorophenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 71822663
1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 143462130
N-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]formamide
CID 168653528
5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784713
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 143462132
2-acetyl-5-chlorobenzoic acid
CID 11229391

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid (CID 66793074) is 2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid is C=C(C)c1cc(Cl)ccc1N1CCN(C(=O)C(=O)O)CC1.
What is the InChIKey of 2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid?
The InChIKey is XYZJJQCLXWWXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-10(2)12-9-11(16)3-4-13(12)17-5-7-18(8-6-17)14(19)15(20)21/h3-4,9H,1,5-8H2,2H3,(H,20,21).
What are the key properties of 2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid?
2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid has a molecular weight of 308.77 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 66793074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).