5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one

C24H31FN2O4 — CID 46083985

IUPAC5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one
SMILESCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C24H31FN2O4/c1-2-3-4-5-6-24(29)27-13-11-26(12-14-27)16-21-15-22(28)23(18-30-21)31-17-19-7-9-20(25)10-8-19/h7-10,15,18H,2-6,11-14,16-17H2,1H3
InChIKeyUZQYONCZUQKMHN-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.97
Rot. Bonds10

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

5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 46083985) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID46083985
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one
SMILESCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C24H31FN2O4/c1-2-3-4-5-6-24(29)27-13-11-26(12-14-27)16-21-15-22(28)23(18-30-21)31-17-19-7-9-20(25)10-8-19/h7-10,15,18H,2-6,11-14,16-17H2,1H3
InChIKeyUZQYONCZUQKMHN-UHFFFAOYSA-N
XLogP3.97
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one (CID 46083985) is 5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one is CCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1.
What is the InChIKey of 5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is UZQYONCZUQKMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-2-3-4-5-6-24(29)27-13-11-26(12-14-27)16-21-15-22(28)23(18-30-21)31-17-19-7-9-20(25)10-8-19/h7-10,15,18H,2-6,11-14,16-17H2,1H3.
What are the key properties of 5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one?
5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 430.52 g/mol, XLogP of 3.97, 10 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-heptanoylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 46083985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).