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

C24H24Cl2N2O3 — CID 46933339

IUPAC6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C24H24Cl2N2O3/c25-15-20-14-21(29)24(30)22(31-20)16-27-10-12-28(13-11-27)23(17-4-2-1-3-5-17)18-6-8-19(26)9-7-18/h1-9,14,23,30H,10-13,15-16H2
InChIKeyZYSKBWRPXABPCJ-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.64
Rot. Bonds6

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

6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one (PubChem CID 46933339) has the molecular formula C24H24Cl2N2O3 and a molecular weight of 459.37 g/mol. Its IUPAC name is 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
PubChem CID46933339
Molecular FormulaC24H24Cl2N2O3
Molecular Weight459.37 g/mol
Exact Mass458.12
IUPAC Name6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C24H24Cl2N2O3/c25-15-20-14-21(29)24(30)22(31-20)16-27-10-12-28(13-11-27)23(17-4-2-1-3-5-17)18-6-8-19(26)9-7-18/h1-9,14,23,30H,10-13,15-16H2
InChIKeyZYSKBWRPXABPCJ-UHFFFAOYSA-N
XLogP4.64
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.64
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

2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
CID 71704296
6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
CID 71654948
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147369
4-[(S)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147371
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
2-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]acetic acid
CID 169450832
2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid
CID 89474863
2-[(4-benzhydrylpiperazin-1-yl)methyl]-3-hydroxy-1-methyl-6-(morpholin-4-ylmethyl)pyridin-4-one
CID 71708477
1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 76956506
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
CID 123286407

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one (CID 46933339) is 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one is O=c1cc(CCl)oc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1O.
What is the InChIKey of 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The InChIKey is ZYSKBWRPXABPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3/c25-15-20-14-21(29)24(30)22(31-20)16-27-10-12-28(13-11-27)23(17-4-2-1-3-5-17)18-6-8-19(26)9-7-18/h1-9,14,23,30H,10-13,15-16H2.
What are the key properties of 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one has a molecular weight of 459.37 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 46933339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).