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

C19H19ClN2O4 — CID 155540492

IUPAC4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)COc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClN2O4/c20-16-3-1-2-4-17(16)26-13-18(23)22-11-9-21(10-12-22)15-7-5-14(6-8-15)19(24)25/h1-8H,9-13H2,(H,24,25)
InChIKeyBJHKBHQSJNJBBD-UHFFFAOYSA-N
MW374.82 g/mol
LogP2.77
Rot. Bonds5

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

4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid (PubChem CID 155540492) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid
PubChem CID155540492
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)COc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClN2O4/c20-16-3-1-2-4-17(16)26-13-18(23)22-11-9-21(10-12-22)15-7-5-14(6-8-15)19(24)25/h1-8H,9-13H2,(H,24,25)
InChIKeyBJHKBHQSJNJBBD-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 4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid (CID 155540492) is 4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(C(=O)COc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid?
The InChIKey is BJHKBHQSJNJBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c20-16-3-1-2-4-17(16)26-13-18(23)22-11-9-21(10-12-22)15-7-5-14(6-8-15)19(24)25/h1-8H,9-13H2,(H,24,25).
What are the key properties of 4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid?
4-[4-[2-(2-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 4-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 155540492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).