2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid

C21H23ClN2O4 — CID 51356842

IUPAC2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O4/c22-18-6-7-19(28-15-21(26)27)17(13-18)14-23-8-10-24(11-9-23)20(25)12-16-4-2-1-3-5-16/h1-7,13H,8-12,14-15H2,(H,26,27)
InChIKeyYQZJYBAYQZZDTH-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.69
Rot. Bonds7

About 2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 51356842) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID51356842
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O4/c22-18-6-7-19(28-15-21(26)27)17(13-18)14-23-8-10-24(11-9-23)20(25)12-16-4-2-1-3-5-16/h1-7,13H,8-12,14-15H2,(H,26,27)
InChIKeyYQZJYBAYQZZDTH-UHFFFAOYSA-N
XLogP2.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid (CID 51356842) is 2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is YQZJYBAYQZZDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c22-18-6-7-19(28-15-21(26)27)17(13-18)14-23-8-10-24(11-9-23)20(25)12-16-4-2-1-3-5-16/h1-7,13H,8-12,14-15H2,(H,26,27).
What are the key properties of 2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 402.88 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 51356842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).