2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C18H20Cl2N2O4 — CID 53369592

IUPAC2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1O
InChIInChI=1S/C18H20Cl2N2O4/c19-13-2-1-12(15(20)7-13)9-21-3-5-22(6-4-21)10-17-18(25)16(24)8-14(11-23)26-17/h1-2,7-8,23,25H,3-6,9-11H2
InChIKeyPGOBFNIDKVRCQG-UHFFFAOYSA-N
MW399.27 g/mol
LogP2.46
Rot. Bonds5

About 2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 53369592) has the molecular formula C18H20Cl2N2O4 and a molecular weight of 399.27 g/mol. Its IUPAC name is 2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID53369592
Molecular FormulaC18H20Cl2N2O4
Molecular Weight399.27 g/mol
Exact Mass398.08
IUPAC Name2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1O
InChIInChI=1S/C18H20Cl2N2O4/c19-13-2-1-12(15(20)7-13)9-21-3-5-22(6-4-21)10-17-18(25)16(24)8-14(11-23)26-17/h1-2,7-8,23,25H,3-6,9-11H2
InChIKeyPGOBFNIDKVRCQG-UHFFFAOYSA-N
XLogP2.46
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one with MolForge

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478119
6-(Chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73347429
6-(Chloromethyl)-2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73352038
2-[[4-[(3,4-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 130210204
6-(Chloromethyl)-2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73356558
2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 46188300
2-[[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591124
2-[[4-[(2,6-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 130210205
2-[[4-[(3,4-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
CID 134524639
2-[[4-[(2,6-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
CID 134524640
2-[[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 139559753
2-[[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
CID 139562382

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 53369592) is 2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1O.
What is the InChIKey of 2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is PGOBFNIDKVRCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O4/c19-13-2-1-12(15(20)7-13)9-21-3-5-22(6-4-21)10-17-18(25)16(24)8-14(11-23)26-17/h1-2,7-8,23,25H,3-6,9-11H2.
What are the key properties of 2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 399.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 53369592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).