ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate

C18H22Cl2N2O5 — CID 108568978

IUPACethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H22Cl2N2O5/c1-2-26-18(25)6-5-16(23)21-7-9-22(10-8-21)17(24)12-27-15-4-3-13(19)11-14(15)20/h3-4,11H,2,5-10,12H2,1H3
InChIKeyVBCOCQRBLJBSJI-UHFFFAOYSA-N
MW417.29 g/mol
LogP2.39
Rot. Bonds7

About ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 108568978) has the molecular formula C18H22Cl2N2O5 and a molecular weight of 417.29 g/mol. Its IUPAC name is ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID108568978
Molecular FormulaC18H22Cl2N2O5
Molecular Weight417.29 g/mol
Exact Mass416.09
IUPAC Nameethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H22Cl2N2O5/c1-2-26-18(25)6-5-16(23)21-7-9-22(10-8-21)17(24)12-27-15-4-3-13(19)11-14(15)20/h3-4,11H,2,5-10,12H2,1H3
InChIKeyVBCOCQRBLJBSJI-UHFFFAOYSA-N
XLogP2.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819731
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
2-(2,4-dichlorophenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)ethanone
CID 6964209
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091
ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108568487
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 39711810
2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9228398
2-(2,4-dichlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 108536090
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533425

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate (CID 108568978) is ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is VBCOCQRBLJBSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O5/c1-2-26-18(25)6-5-16(23)21-7-9-22(10-8-21)17(24)12-27-15-4-3-13(19)11-14(15)20/h3-4,11H,2,5-10,12H2,1H3.
What are the key properties of ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 417.29 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 108568978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).