5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one

C28H37FN2O4 — CID 46083990

IUPAC5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one
SMILESC=CCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C28H37FN2O4/c1-2-3-4-5-6-7-8-9-10-28(33)31-17-15-30(16-18-31)20-25-19-26(32)27(22-34-25)35-21-23-11-13-24(29)14-12-23/h2,11-14,19,22H,1,3-10,15-18,20-21H2
InChIKeyJWPSXMCZYZOPCM-UHFFFAOYSA-N
MW484.61 g/mol
LogP5.31
Rot. Bonds14

About 5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one

5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 46083990) has the molecular formula C28H37FN2O4 and a molecular weight of 484.61 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID46083990
Molecular FormulaC28H37FN2O4
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one
SMILESC=CCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C28H37FN2O4/c1-2-3-4-5-6-7-8-9-10-28(33)31-17-15-30(16-18-31)20-25-19-26(32)27(22-34-25)35-21-23-11-13-24(29)14-12-23/h2,11-14,19,22H,1,3-10,15-18,20-21H2
InChIKeyJWPSXMCZYZOPCM-UHFFFAOYSA-N
XLogP5.31
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one (CID 46083990) is 5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one is C=CCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1.
What is the InChIKey of 5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is JWPSXMCZYZOPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O4/c1-2-3-4-5-6-7-8-9-10-28(33)31-17-15-30(16-18-31)20-25-19-26(32)27(22-34-25)35-21-23-11-13-24(29)14-12-23/h2,11-14,19,22H,1,3-10,15-18,20-21H2.
What are the key properties of 5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one?
5-[(4-fluorophenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 484.61 g/mol, XLogP of 5.31, 14 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-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 46083990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).