5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid

C16H16FNO4 — CID 119226947

IUPAC5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)c2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C16H16FNO4/c1-9(11-4-3-5-12(17)6-11)15(19)18-8-13-7-14(16(20)21)10(2)22-13/h3-7,9H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOJNYOXAONIZDSD-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.85
Rot. Bonds5

About 5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226947) has the molecular formula C16H16FNO4 and a molecular weight of 305.31 g/mol. Its IUPAC name is 5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226947
Molecular FormulaC16H16FNO4
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Name5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)c2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C16H16FNO4/c1-9(11-4-3-5-12(17)6-11)15(19)18-8-13-7-14(16(20)21)10(2)22-13/h3-7,9H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOJNYOXAONIZDSD-UHFFFAOYSA-N
XLogP2.85
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226947) is 5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)C(C)c2cccc(F)c2)cc1C(=O)O.
What is the InChIKey of 5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is OJNYOXAONIZDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4/c1-9(11-4-3-5-12(17)6-11)15(19)18-8-13-7-14(16(20)21)10(2)22-13/h3-7,9H,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-fluorophenyl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).