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

C26H27FN2O4 — CID 46083982

IUPAC5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C26H27FN2O4/c27-22-9-6-21(7-10-22)18-33-25-19-32-23(16-24(25)30)17-28-12-14-29(15-13-28)26(31)11-8-20-4-2-1-3-5-20/h1-7,9-10,16,19H,8,11-15,17-18H2
InChIKeySQMIPJJHWLMOGP-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.63
Rot. Bonds8

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

5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46083982) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID46083982
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C26H27FN2O4/c27-22-9-6-21(7-10-22)18-33-25-19-32-23(16-24(25)30)17-28-12-14-29(15-13-28)26(31)11-8-20-4-2-1-3-5-20/h1-7,9-10,16,19H,8,11-15,17-18H2
InChIKeySQMIPJJHWLMOGP-UHFFFAOYSA-N
XLogP3.63
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one (CID 46083982) is 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one is O=C(CCc1ccccc1)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1.
What is the InChIKey of 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is SQMIPJJHWLMOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c27-22-9-6-21(7-10-22)18-33-25-19-32-23(16-24(25)30)17-28-12-14-29(15-13-28)26(31)11-8-20-4-2-1-3-5-20/h1-7,9-10,16,19H,8,11-15,17-18H2.
What are the key properties of 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one?
5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 450.51 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46083982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).