5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid

C12H9FO4 — CID 11160694

IUPAC5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid
SMILESCC1(c2cccc(F)c2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C12H9FO4/c1-12(7-3-2-4-8(13)5-7)10(14)6-9(17-12)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyBLOJHYLVLSDXLQ-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.61
Rot. Bonds2

About 5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid

5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid (PubChem CID 11160694) has the molecular formula C12H9FO4 and a molecular weight of 236.20 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid
PubChem CID11160694
Molecular FormulaC12H9FO4
Molecular Weight236.20 g/mol
Exact Mass236.05
IUPAC Name5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid
SMILESCC1(c2cccc(F)c2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C12H9FO4/c1-12(7-3-2-4-8(13)5-7)10(14)6-9(17-12)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyBLOJHYLVLSDXLQ-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
The IUPAC name of 5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid (CID 11160694) is 5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid.
What is the SMILES notation for 5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
The canonical SMILES for 5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid is CC1(c2cccc(F)c2)OC(C(=O)O)=CC1=O.
What is the InChIKey of 5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
The InChIKey is BLOJHYLVLSDXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO4/c1-12(7-3-2-4-8(13)5-7)10(14)6-9(17-12)11(15)16/h2-6H,1H3,(H,15,16).
What are the key properties of 5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid has a molecular weight of 236.20 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid is sourced from PubChem (CID 11160694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).