5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid

C16H14F2N2O4 — CID 163380580

About 5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid

5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid (PubChem CID 163380580) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is 5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
• PubChem CID: 163380580
• Molecular Formula: C16H14F2N2O4
• Molecular Weight: 336.29 g/mol
• Exact Mass: 336.09
• IUPAC Name: 5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
• SMILES: Cc1oc2ccc(OCc3nccn3CC(F)F)cc2c1C(=O)O
• InChI: InChI=1S/C16H14F2N2O4/c1-9-15(16(21)22)11-6-10(2-3-12(11)24-9)23-8-14-19-4-5-20(14)7-13(17)18/h2-6,13H,7-8H2,1H3,(H,21,22)
• InChIKey: HGHGRXNLTGOQHW-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.29
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?

The IUPAC name of 5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid (CID 163380580) is 5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid.

What is the SMILES notation for 5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?

The canonical SMILES for 5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid is Cc1oc2ccc(OCc3nccn3CC(F)F)cc2c1C(=O)O.

What is the InChIKey of 5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?

The InChIKey is HGHGRXNLTGOQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4/c1-9-15(16(21)22)11-6-10(2-3-12(11)24-9)23-8-14-19-4-5-20(14)7-13(17)18/h2-6,13H,7-8H2,1H3,(H,21,22).

What are the key properties of 5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?

5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid has a molecular weight of 336.29 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(2,2-difluoroethyl)imidazol-2-yl]methoxy]-2-methyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 163380580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).