6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one

C18H19Cl3N2O3 — CID 46933338

IUPAC6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1O
InChIInChI=1S/C18H19Cl3N2O3/c19-9-13-8-16(24)18(25)17(26-13)11-23-5-3-22(4-6-23)10-12-1-2-14(20)15(21)7-12/h1-2,7-8,25H,3-6,9-11H2
InChIKeyKOLRYJWHVKEGMD-UHFFFAOYSA-N
MW417.72 g/mol
LogP3.71
Rot. Bonds5

About 6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one

6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one (PubChem CID 46933338) has the molecular formula C18H19Cl3N2O3 and a molecular weight of 417.72 g/mol. Its IUPAC name is 6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
PubChem CID46933338
Molecular FormulaC18H19Cl3N2O3
Molecular Weight417.72 g/mol
Exact Mass416.05
IUPAC Name6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1O
InChIInChI=1S/C18H19Cl3N2O3/c19-9-13-8-16(24)18(25)17(26-13)11-23-5-3-22(4-6-23)10-12-1-2-14(20)15(21)7-12/h1-2,7-8,25H,3-6,9-11H2
InChIKeyKOLRYJWHVKEGMD-UHFFFAOYSA-N
XLogP3.71
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-Chloromethyl-2-[4-(4-fluorobenzyl)piperazin-1-ylmethyl]-3-hydroxy-4H-pyran-4-one
CID 46933337
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-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]methyl]-3-hydroxy-pyran-4-one
CID 46933339
6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
CID 71654948
2-[(4-Benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
CID 73354993
6-(Chloromethyl)-2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73356558
N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-(2-morpholinoethyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 54691036
2-[[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
CID 139560117
2-[[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591124
2-((4-(3-chlorobenzyl)piperazin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one
CID 53370686

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one (CID 46933338) is 6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one is O=c1cc(CCl)oc(CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1O.
What is the InChIKey of 6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The InChIKey is KOLRYJWHVKEGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3N2O3/c19-9-13-8-16(24)18(25)17(26-13)11-23-5-3-22(4-6-23)10-12-1-2-14(20)15(21)7-12/h1-2,7-8,25H,3-6,9-11H2.
What are the key properties of 6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one has a molecular weight of 417.72 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 46933338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).