5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one

C24H24N2O4 — CID 7178502

IUPAC5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
SMILESO=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)c1ccccc1
InChIInChI=1S/C24H24N2O4/c27-22-15-21(16-25-11-13-26(14-12-25)20-9-5-2-6-10-20)29-18-24(22)30-17-23(28)19-7-3-1-4-8-19/h1-10,15,18H,11-14,16-17H2
InChIKeySHWCYWSWKVSMET-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.22
Rot. Bonds7

About 5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one

5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 7178502) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID7178502
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
SMILESO=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)c1ccccc1
InChIInChI=1S/C24H24N2O4/c27-22-15-21(16-25-11-13-26(14-12-25)20-9-5-2-6-10-20)29-18-24(22)30-17-23(28)19-7-3-1-4-8-19/h1-10,15,18H,11-14,16-17H2
InChIKeySHWCYWSWKVSMET-UHFFFAOYSA-N
XLogP3.22
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Butanone, 1-(4-fluorophenyl)-2-hydroxy-4-(4-phenyl-1-piperazinyl)-, hydrochloride (1:1)
CID 3024437
ST041961
CID 5349489
1-Phenyl-2-(4-phenyl-1,45-oxazinan-4-yl)ethanone
CID 411628
1-Butanone, 2-((dimethylcarbamoyl)oxy)-1-(4-fluorophenyl)-4-(4-phenyl-1-piperazinyl)-, dihydrochloride
CID 39885
1-(4-Fluorophenyl)-2-hydroxy-4-(4-phenyl-1-piperazinyl)-1-butanone
CID 39881
4-[2-[4-(4-Acetylphenyl)piperazin-1-yl]-2-oxoethoxy]-1-ethylquinolin-2-one
CID 16008425
(e)-1-(4-Morpholinophenyl)-3-phenylprop-2-en-1-one
CID 8685497
1-Butanone, 2-(acetyloxy)-1-(4-fluorophenyl)-4-(4-phenyl-1-piperazinyl)-, maleate
CID 6435537
2-((4-(4-acetylphenyl)piperazin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one
CID 11393717
2-((6-((4-benzylpiperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-phenylacetamide
CID 18575660
(E)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate
CID 44380204
[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride
CID 45265422

Frequently Asked Questions

What is the IUPAC name of 5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one (CID 7178502) is 5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one is O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)c1ccccc1.
What is the InChIKey of 5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is SHWCYWSWKVSMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c27-22-15-21(16-25-11-13-26(14-12-25)20-9-5-2-6-10-20)29-18-24(22)30-17-23(28)19-7-3-1-4-8-19/h1-10,15,18H,11-14,16-17H2.
What are the key properties of 5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one?
5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 404.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenacyloxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 7178502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).