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

C19H19ClN2O4 — CID 155529311

IUPAC2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H19ClN2O4/c20-14-5-7-15(8-6-14)26-13-18(23)22-11-9-21(10-12-22)17-4-2-1-3-16(17)19(24)25/h1-8H,9-13H2,(H,24,25)
InChIKeyWKKOVXPDHYKSKI-UHFFFAOYSA-N
MW374.82 g/mol
LogP2.77
Rot. Bonds5

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

2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid (PubChem CID 155529311) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid
PubChem CID155529311
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H19ClN2O4/c20-14-5-7-15(8-6-14)26-13-18(23)22-11-9-21(10-12-22)17-4-2-1-3-16(17)19(24)25/h1-8H,9-13H2,(H,24,25)
InChIKeyWKKOVXPDHYKSKI-UHFFFAOYSA-N
XLogP2.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid (CID 155529311) is 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid?
The InChIKey is WKKOVXPDHYKSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c20-14-5-7-15(8-6-14)26-13-18(23)22-11-9-21(10-12-22)17-4-2-1-3-16(17)19(24)25/h1-8H,9-13H2,(H,24,25).
What are the key properties of 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid?
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid has a molecular weight of 374.82 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 155529311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).