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

C26H30N2O4 — CID 16802996

IUPAC5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCOc1ccc(N2CCN(Cc3cc(=O)c(OCc4cc(C)ccc4C)co3)CC2)cc1
InChIInChI=1S/C26H30N2O4/c1-19-4-5-20(2)21(14-19)17-32-26-18-31-24(15-25(26)29)16-27-10-12-28(13-11-27)22-6-8-23(30-3)9-7-22/h4-9,14-15,18H,10-13,16-17H2,1-3H3
InChIKeyBSYJZRHLQKIMDI-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.17
Rot. Bonds7

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

5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 16802996) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID16802996
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCOc1ccc(N2CCN(Cc3cc(=O)c(OCc4cc(C)ccc4C)co3)CC2)cc1
InChIInChI=1S/C26H30N2O4/c1-19-4-5-20(2)21(14-19)17-32-26-18-31-24(15-25(26)29)16-27-10-12-28(13-11-27)22-6-8-23(30-3)9-7-22/h4-9,14-15,18H,10-13,16-17H2,1-3H3
InChIKeyBSYJZRHLQKIMDI-UHFFFAOYSA-N
XLogP4.17
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 7178427
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
CID 44898221
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178463
5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
CID 79872561
5-[(2-fluorophenyl)methoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 7178642
5-[(4-chlorophenyl)methoxy]-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16810514
1-[(4-methylfuran-2-yl)methyl]-4-(4-methylphenyl)piperazine
CID 22762590
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one
CID 51052315
5-[(2-fluorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 7178644
1-(4-methoxyphenyl)-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 3717638
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 7178224
2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-di(propan-2-yl)acetamide
CID 18575721

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one (CID 16802996) is 5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one is COc1ccc(N2CCN(Cc3cc(=O)c(OCc4cc(C)ccc4C)co3)CC2)cc1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is BSYJZRHLQKIMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-19-4-5-20(2)21(14-19)17-32-26-18-31-24(15-25(26)29)16-27-10-12-28(13-11-27)22-6-8-23(30-3)9-7-22/h4-9,14-15,18H,10-13,16-17H2,1-3H3.
What are the key properties of 5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one?
5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 434.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methoxy]-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 16802996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).