2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one

C17H19ClN2O3 — CID 11313645

IUPAC2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C17H19ClN2O3/c1-12-10-15(21)17(22)16(23-12)11-19-6-8-20(9-7-19)14-4-2-13(18)3-5-14/h2-5,10,22H,6-9,11H2,1H3
InChIKeyCYZDOEBHDOBBCZ-UHFFFAOYSA-N
MW334.80 g/mol
LogP2.63
Rot. Bonds3

About 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one

2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 11313645) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID11313645
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C17H19ClN2O3/c1-12-10-15(21)17(22)16(23-12)11-19-6-8-20(9-7-19)14-4-2-13(18)3-5-14/h2-5,10,22H,6-9,11H2,1H3
InChIKeyCYZDOEBHDOBBCZ-UHFFFAOYSA-N
XLogP2.63
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (CID 11313645) is 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(c3ccc(Cl)cc3)CC2)o1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is CYZDOEBHDOBBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-12-10-15(21)17(22)16(23-12)11-19-6-8-20(9-7-19)14-4-2-13(18)3-5-14/h2-5,10,22H,6-9,11H2,1H3.
What are the key properties of 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 334.80 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 11313645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).