2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid

C22H25ClN2O4 — CID 69351894

IUPAC2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(CCC(=O)c2ccccc2)CC1
InChIInChI=1S/C22H25ClN2O4/c23-19-6-7-21(29-16-22(27)28)18(14-19)15-25-12-10-24(11-13-25)9-8-20(26)17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,27,28)
InChIKeyLWPCJOYTOGTLFB-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.19
Rot. Bonds9

About 2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 69351894) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID69351894
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(CCC(=O)c2ccccc2)CC1
InChIInChI=1S/C22H25ClN2O4/c23-19-6-7-21(29-16-22(27)28)18(14-19)15-25-12-10-24(11-13-25)9-8-20(26)17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,27,28)
InChIKeyLWPCJOYTOGTLFB-UHFFFAOYSA-N
XLogP3.19
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 69350386
2-[4-chloro-2-[[4-[(3-chlorophenyl)methylsulfinyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69350615
2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11633154
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11655157
2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
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CID 99933372
2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 87801849
2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid
CID 74232928
2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid
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3-[4-(2-methoxyethyl)piperazin-1-yl]-1-phenylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid (CID 69351894) is 2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1CN1CCN(CCC(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is LWPCJOYTOGTLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c23-19-6-7-21(29-16-22(27)28)18(14-19)15-25-12-10-24(11-13-25)9-8-20(26)17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,27,28).
What are the key properties of 2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 416.91 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 69351894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).