2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid

C54H33F2N5O16 — CID 157151064

About 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid

2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid (PubChem CID 157151064) has the molecular formula C54H33F2N5O16 and a molecular weight of 1045.87 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid
• PubChem CID: 157151064
• Molecular Formula: C54H33F2N5O16
• Molecular Weight: 1045.87 g/mol
• Exact Mass: 1045.19
• IUPAC Name: 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid
• SMILES: Cc1cc(-c2nc3cc(C(=O)O)ccc3o2)c(C)o1.O=C(O)c1ccc2nc(-c3cccc4c3OC(F)(F)O4)oc2c1.O=C(O)c1ccc2oc(-c3ccco3)nc2c1.O=C(O)c1cccc(-c2nc3ncccc3o2)c1
• InChI: InChI=1S/C15H7F2NO5.C14H11NO4.C13H8N2O3.C12H7NO4/c16-15(17)22-10-3-1-2-8(12(10)23-15)13-18-9-5-4-7(14(19)20)6-11(9)21-13;1-7-5-10(8(2)18-7)13-15-11-6-9(14(16)17)3-4-12(11)19-13;16-13(17)9-4-1-3-8(7-9)12-15-11-10(18-12)5-2-6-14-11;14-12(15)7-3-4-9-8(6-7)13-11(17-9)10-2-1-5-16-10/h1-6H,(H,19,20);3-6H,1-2H3,(H,16,17);1-7H,(H,16,17);1-6H,(H,14,15)
• InChIKey: ALGKXCVKWLLIIJ-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 310.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.87
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid?

The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid (CID 157151064) is 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid.

What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid?

The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid is Cc1cc(-c2nc3cc(C(=O)O)ccc3o2)c(C)o1.O=C(O)c1ccc2nc(-c3cccc4c3OC(F)(F)O4)oc2c1.O=C(O)c1ccc2oc(-c3ccco3)nc2c1.O=C(O)c1cccc(-c2nc3ncccc3o2)c1.

What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid?

The InChIKey is ALGKXCVKWLLIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F2NO5.C14H11NO4.C13H8N2O3.C12H7NO4/c16-15(17)22-10-3-1-2-8(12(10)23-15)13-18-9-5-4-7(14(19)20)6-11(9)21-13;1-7-5-10(8(2)18-7)13-15-11-6-9(14(16)17)3-4-12(11)19-13;16-13(17)9-4-1-3-8(7-9)12-15-11-10(18-12)5-2-6-14-11;14-12(15)7-3-4-9-8(6-7)13-11(17-9)10-2-1-5-16-10/h1-6H,(H,19,20);3-6H,1-2H3,(H,16,17);1-7H,(H,16,17);1-6H,(H,14,15).

What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid?

2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid has a molecular weight of 1045.87 g/mol, XLogP of 12.29, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,3-benzoxazole-6-carboxylic acid;2-(2,5-dimethylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid;2-(furan-2-yl)-1,3-benzoxazole-5-carboxylic acid;3-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid is sourced from PubChem (CID 157151064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).