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

C28H30N2O4 — CID 75159586

IUPAC5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)C=Cc4ccccc4)CC3)cc2=O)c1
InChIInChI=1S/C28H30N2O4/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/h3-9,14-17,20H,10-13,18-19H2,1-2H3
InChIKeyDSBFQQOVSQLGNV-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.19
Rot. Bonds7

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

5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 75159586) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID75159586
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)C=Cc4ccccc4)CC3)cc2=O)c1
InChIInChI=1S/C28H30N2O4/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/h3-9,14-17,20H,10-13,18-19H2,1-2H3
InChIKeyDSBFQQOVSQLGNV-UHFFFAOYSA-N
XLogP4.19
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one
CID 75159588
[(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 92762004
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one
CID 92756792
2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46083926
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]methyl]pyran-4-one
CID 46083949
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558631
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 18575664
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7292891
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46084124

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one (CID 75159586) is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one is Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)C=Cc4ccccc4)CC3)cc2=O)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is DSBFQQOVSQLGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/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/h3-9,14-17,20H,10-13,18-19H2,1-2H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one?
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 458.56 g/mol, XLogP of 4.19, 7 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-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 75159586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).