5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one

C28H32N2O4 — CID 46083943

IUPAC5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)CCc4ccccc4)CC3)cc2=O)c1
InChIInChI=1S/C28H32N2O4/c1-21-14-22(2)16-24(15-21)19-34-27-20-33-25(17-26(27)31)18-29-10-12-30(13-11-29)28(32)9-8-23-6-4-3-5-7-23/h3-7,14-17,20H,8-13,18-19H2,1-2H3
InChIKeyXBQKSDAPDYHWFI-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.11
Rot. Bonds8

About 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one

5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46083943) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID46083943
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)CCc4ccccc4)CC3)cc2=O)c1
InChIInChI=1S/C28H32N2O4/c1-21-14-22(2)16-24(15-21)19-34-27-20-33-25(17-26(27)31)18-29-10-12-30(13-11-29)28(32)9-8-23-6-4-3-5-7-23/h3-7,14-17,20H,8-13,18-19H2,1-2H3
InChIKeyXBQKSDAPDYHWFI-UHFFFAOYSA-N
XLogP4.11
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one with MolForge

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Related Compounds

Carbiphene
CID 10080
Benzeneacetamide, alpha-ethoxy-N-methyl-N-(2-(methyl(2-phenylethyl)amino)ethyl)-alpha-phenyl-, hydrochloride (1:1)
CID 10079
Ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate
CID 5308894
N-[2-(Dimethylamino)ethyl]-2-ethoxy-N-methyl-2,2-diphenylacetamide--hydrogen chloride (1/1)
CID 138400897
[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methylbenzoate
CID 16314837
2-Phenylmethoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 45900487
2-[(4-Benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one
CID 7292981
2-((4-benzylpiperazin-1-yl)methyl)-5-(1-phenylethoxy)-4H-pyran-4-one
CID 16812839
2-(4-acetylpiperazine-1-carbonyl)-5-((4-fluorobenzyl)oxy)-4H-pyran-4-one
CID 42227276
5-[(3,5-Dimethylphenyl)methoxy]-2-{[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083925
5-[(3,5-Dimethylphenyl)methoxy]-2-{[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083951
5-[(3,5-Dimethylphenyl)methoxy]-2-({4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-YL}methyl)-4H-pyran-4-one
CID 46083956

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one (CID 46083943) is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one is Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)CCc4ccccc4)CC3)cc2=O)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is XBQKSDAPDYHWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-21-14-22(2)16-24(15-21)19-34-27-20-33-25(17-26(27)31)18-29-10-12-30(13-11-29)28(32)9-8-23-6-4-3-5-7-23/h3-7,14-17,20H,8-13,18-19H2,1-2H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one?
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 460.57 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46083943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).