ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate

C20H23ClN2O5 — CID 7178480

IUPACethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate
SMILESCCOC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O
InChIInChI=1S/C20H23ClN2O5/c1-2-26-20(25)14-28-19-13-27-17(11-18(19)24)12-22-6-8-23(9-7-22)16-5-3-4-15(21)10-16/h3-5,10-11,13H,2,6-9,12,14H2,1H3
InChIKeyWZXMAPSTXSJRDK-UHFFFAOYSA-N
MW406.87 g/mol
LogP2.56
Rot. Bonds7

About ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate

ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate (PubChem CID 7178480) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate
PubChem CID7178480
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Nameethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate
SMILESCCOC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O
InChIInChI=1S/C20H23ClN2O5/c1-2-26-20(25)14-28-19-13-27-17(11-18(19)24)12-22-6-8-23(9-7-22)16-5-3-4-15(21)10-16/h3-5,10-11,13H,2,6-9,12,14H2,1H3
InChIKeyWZXMAPSTXSJRDK-UHFFFAOYSA-N
XLogP2.56
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate (CID 7178480) is ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate is CCOC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O.
What is the InChIKey of ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate?
The InChIKey is WZXMAPSTXSJRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-2-26-20(25)14-28-19-13-27-17(11-18(19)24)12-22-6-8-23(9-7-22)16-5-3-4-15(21)10-16/h3-5,10-11,13H,2,6-9,12,14H2,1H3.
What are the key properties of ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate?
ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate has a molecular weight of 406.87 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate is sourced from PubChem (CID 7178480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).