4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid

C19H18Cl2N2O4 — CID 132601736

IUPAC4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C19H18Cl2N2O4/c20-14-3-6-17(16(21)11-14)27-12-18(24)23-9-7-22(8-10-23)15-4-1-13(2-5-15)19(25)26/h1-6,11H,7-10,12H2,(H,25,26)
InChIKeyNSFMCYOCWPJYDK-UHFFFAOYSA-N
MW409.27 g/mol
LogP3.42
Rot. Bonds5

About 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid

4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid (PubChem CID 132601736) has the molecular formula C19H18Cl2N2O4 and a molecular weight of 409.27 g/mol. Its IUPAC name is 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid
PubChem CID132601736
Molecular FormulaC19H18Cl2N2O4
Molecular Weight409.27 g/mol
Exact Mass408.06
IUPAC Name4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C19H18Cl2N2O4/c20-14-3-6-17(16(21)11-14)27-12-18(24)23-9-7-22(8-10-23)15-4-1-13(2-5-15)19(25)26/h1-6,11H,7-10,12H2,(H,25,26)
InChIKeyNSFMCYOCWPJYDK-UHFFFAOYSA-N
XLogP3.42
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid (CID 132601736) is 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid?
The InChIKey is NSFMCYOCWPJYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4/c20-14-3-6-17(16(21)11-14)27-12-18(24)23-9-7-22(8-10-23)15-4-1-13(2-5-15)19(25)26/h1-6,11H,7-10,12H2,(H,25,26).
What are the key properties of 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid?
4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid has a molecular weight of 409.27 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 132601736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).