5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid

C15H12ClFO4 — CID 141394195

IUPAC5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid
SMILESCC(=O)C1=C(C)OC(F)=C(C(=O)O)C1c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClFO4/c1-7(18)11-8(2)21-14(17)13(15(19)20)12(11)9-3-5-10(16)6-4-9/h3-6,12H,1-2H3,(H,19,20)
InChIKeyJQIBGKWCYSVLMK-UHFFFAOYSA-N
MW310.71 g/mol
LogP3.58
Rot. Bonds3

About 5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid

5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid (PubChem CID 141394195) has the molecular formula C15H12ClFO4 and a molecular weight of 310.71 g/mol. Its IUPAC name is 5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid
PubChem CID141394195
Molecular FormulaC15H12ClFO4
Molecular Weight310.71 g/mol
Exact Mass310.04
IUPAC Name5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid
SMILESCC(=O)C1=C(C)OC(F)=C(C(=O)O)C1c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClFO4/c1-7(18)11-8(2)21-14(17)13(15(19)20)12(11)9-3-5-10(16)6-4-9/h3-6,12H,1-2H3,(H,19,20)
InChIKeyJQIBGKWCYSVLMK-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid?
The IUPAC name of 5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid (CID 141394195) is 5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid?
The canonical SMILES for 5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid is CC(=O)C1=C(C)OC(F)=C(C(=O)O)C1c1ccc(Cl)cc1.
What is the InChIKey of 5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid?
The InChIKey is JQIBGKWCYSVLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO4/c1-7(18)11-8(2)21-14(17)13(15(19)20)12(11)9-3-5-10(16)6-4-9/h3-6,12H,1-2H3,(H,19,20).
What are the key properties of 5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid?
5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid has a molecular weight of 310.71 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid is sourced from PubChem (CID 141394195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).