3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one

C14H11FO3 — CID 150312828

IUPAC3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one
SMILESCC(=O)c1c(-c2ccc(F)cc2)occ(C)c1=O
InChIInChI=1S/C14H11FO3/c1-8-7-18-14(12(9(2)16)13(8)17)10-3-5-11(15)6-4-10/h3-7H,1-2H3
InChIKeyGLZJSYSHGCIGRX-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.96
Rot. Bonds2

About 3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one

3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one (PubChem CID 150312828) has the molecular formula C14H11FO3 and a molecular weight of 246.24 g/mol. Its IUPAC name is 3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one.

Molecular Properties

Compound Name3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one
PubChem CID150312828
Molecular FormulaC14H11FO3
Molecular Weight246.24 g/mol
Exact Mass246.07
IUPAC Name3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one
SMILESCC(=O)c1c(-c2ccc(F)cc2)occ(C)c1=O
InChIInChI=1S/C14H11FO3/c1-8-7-18-14(12(9(2)16)13(8)17)10-3-5-11(15)6-4-10/h3-7H,1-2H3
InChIKeyGLZJSYSHGCIGRX-UHFFFAOYSA-N
XLogP2.96
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one?
The IUPAC name of 3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one (CID 150312828) is 3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one.
What is the SMILES notation for 3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one?
The canonical SMILES for 3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one is CC(=O)c1c(-c2ccc(F)cc2)occ(C)c1=O.
What is the InChIKey of 3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one?
The InChIKey is GLZJSYSHGCIGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO3/c1-8-7-18-14(12(9(2)16)13(8)17)10-3-5-11(15)6-4-10/h3-7H,1-2H3.
What are the key properties of 3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one?
3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one has a molecular weight of 246.24 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-fluorophenyl)-5-methylpyran-4-one is sourced from PubChem (CID 150312828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).