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

C22H25FN2O4 — CID 46083987

IUPAC5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCC(C)=CC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C22H25FN2O4/c1-16(2)11-22(27)25-9-7-24(8-10-25)13-19-12-20(26)21(15-28-19)29-14-17-3-5-18(23)6-4-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3
InChIKeyDWINMUMNHFNBKT-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.97
Rot. Bonds6

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

5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46083987) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID46083987
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCC(C)=CC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C22H25FN2O4/c1-16(2)11-22(27)25-9-7-24(8-10-25)13-19-12-20(26)21(15-28-19)29-14-17-3-5-18(23)6-4-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3
InChIKeyDWINMUMNHFNBKT-UHFFFAOYSA-N
XLogP2.97
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one (CID 46083987) is 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one is CC(C)=CC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1.
What is the InChIKey of 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is DWINMUMNHFNBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-16(2)11-22(27)25-9-7-24(8-10-25)13-19-12-20(26)21(15-28-19)29-14-17-3-5-18(23)6-4-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3.
What are the key properties of 5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one?
5-[(4-fluorophenyl)methoxy]-2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 400.45 g/mol, XLogP of 2.97, 6 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-methylbut-2-enoyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46083987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).