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

C19H21ClN2O5 — CID 7178473

IUPACmethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate
SMILESCOC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O
InChIInChI=1S/C19H21ClN2O5/c1-25-19(24)13-27-18-12-26-16(10-17(18)23)11-21-5-7-22(8-6-21)15-4-2-3-14(20)9-15/h2-4,9-10,12H,5-8,11,13H2,1H3
InChIKeyMZCRKAOIXRSJBH-UHFFFAOYSA-N
MW392.84 g/mol
LogP2.17
Rot. Bonds6

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

methyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate (PubChem CID 7178473) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is methyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate
PubChem CID7178473
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Namemethyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate
SMILESCOC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O
InChIInChI=1S/C19H21ClN2O5/c1-25-19(24)13-27-18-12-26-16(10-17(18)23)11-21-5-7-22(8-6-21)15-4-2-3-14(20)9-15/h2-4,9-10,12H,5-8,11,13H2,1H3
InChIKeyMZCRKAOIXRSJBH-UHFFFAOYSA-N
XLogP2.17
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate?
The IUPAC name of methyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate (CID 7178473) is methyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate.
What is the SMILES notation for methyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate?
The canonical SMILES for methyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate is COC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O.
What is the InChIKey of methyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate?
The InChIKey is MZCRKAOIXRSJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-25-19(24)13-27-18-12-26-16(10-17(18)23)11-21-5-7-22(8-6-21)15-4-2-3-14(20)9-15/h2-4,9-10,12H,5-8,11,13H2,1H3.
What are the key properties of methyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate?
methyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate has a molecular weight of 392.84 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate is sourced from PubChem (CID 7178473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).