5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one

C22H27FN2O6 — CID 46103601

IUPAC5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCOCCOCC(=O)N1CCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1
InChIInChI=1S/C22H27FN2O6/c1-28-9-10-29-16-22(27)25-7-5-24(6-8-25)13-19-12-20(26)21(15-30-19)31-14-17-3-2-4-18(23)11-17/h2-4,11-12,15H,5-10,13-14,16H2,1H3
InChIKeyZUVGZFXYHFJSMT-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.67
Rot. Bonds10

About 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one

5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46103601) has the molecular formula C22H27FN2O6 and a molecular weight of 434.46 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID46103601
Molecular FormulaC22H27FN2O6
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one
SMILESCOCCOCC(=O)N1CCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1
InChIInChI=1S/C22H27FN2O6/c1-28-9-10-29-16-22(27)25-7-5-24(6-8-25)13-19-12-20(26)21(15-30-19)31-14-17-3-2-4-18(23)11-17/h2-4,11-12,15H,5-10,13-14,16H2,1H3
InChIKeyZUVGZFXYHFJSMT-UHFFFAOYSA-N
XLogP1.67
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one (CID 46103601) is 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one is COCCOCC(=O)N1CCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1.
What is the InChIKey of 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is ZUVGZFXYHFJSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O6/c1-28-9-10-29-16-22(27)25-7-5-24(6-8-25)13-19-12-20(26)21(15-30-19)31-14-17-3-2-4-18(23)11-17/h2-4,11-12,15H,5-10,13-14,16H2,1H3.
What are the key properties of 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one?
5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 434.46 g/mol, XLogP of 1.67, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46103601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).