5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid

C17H16Cl2N2O2 — CID 12784714

IUPAC5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16Cl2N2O2/c18-12-1-4-14(5-2-12)20-7-9-21(10-8-20)16-6-3-13(19)11-15(16)17(22)23/h1-6,11H,7-10H2,(H,22,23)
InChIKeyREOJABRWMFBZPQ-UHFFFAOYSA-N
MW351.23 g/mol
LogP4.02
Rot. Bonds3

About 5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid

5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid (PubChem CID 12784714) has the molecular formula C17H16Cl2N2O2 and a molecular weight of 351.23 g/mol. Its IUPAC name is 5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
PubChem CID12784714
Molecular FormulaC17H16Cl2N2O2
Molecular Weight351.23 g/mol
Exact Mass350.06
IUPAC Name5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16Cl2N2O2/c18-12-1-4-14(5-2-12)20-7-9-21(10-8-20)16-6-3-13(19)11-15(16)17(22)23/h1-6,11H,7-10H2,(H,22,23)
InChIKeyREOJABRWMFBZPQ-UHFFFAOYSA-N
XLogP4.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784713
2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
2-(4-aminopiperidin-1-yl)-5-chlorobenzoic acid
CID 55009771
5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 63604640
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid
CID 66793074
5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid
CID 13078635
2-amino-1-(5-chloro-2-morpholin-4-ylphenyl)ethanone
CID 117390088
5-chloro-2-piperazin-1-ylbenzamide
CID 62494814
5-chloro-2-(2-oxopyrrolidin-1-yl)benzoic acid
CID 16772914
2-(azepan-1-yl)-5-hydroxybenzoic acid
CID 12784733

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid (CID 12784714) is 5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid is O=C(O)c1cc(Cl)ccc1N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid?
The InChIKey is REOJABRWMFBZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2/c18-12-1-4-14(5-2-12)20-7-9-21(10-8-20)16-6-3-13(19)11-15(16)17(22)23/h1-6,11H,7-10H2,(H,22,23).
What are the key properties of 5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid?
5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid has a molecular weight of 351.23 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 12784714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).