3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C73H64BBrF4N4O10 — CID 161098471

About 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 161098471) has the molecular formula C73H64BBrF4N4O10 and a molecular weight of 1324.04 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

• Compound Name: 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• PubChem CID: 161098471
• Molecular Formula: C73H64BBrF4N4O10
• Molecular Weight: 1324.04 g/mol
• Exact Mass: 1322.38
• IUPAC Name: 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• SMILES: COC(=O)c1cc(-c2ccc(C)cn2)cc(-c2cccc(F)c2F)c1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(Br)cc(-c2ccc(C)cn2)c1.Cc1ccc(-c2cc(C(=O)O)cc(-c3cccc(F)c3F)c2)nc1
• InChI: InChI=1S/C20H24BNO4.C20H15F2NO2.C19H13F2NO2.C14H12BrNO2/c1-13-7-8-17(22-12-13)14-9-15(18(23)24-6)11-16(10-14)21-25-19(2,3)20(4,5)26-21;1-12-6-7-18(23-11-12)14-8-13(9-15(10-14)20(24)25-2)16-4-3-5-17(21)19(16)22;1-11-5-6-17(22-10-11)13-7-12(8-14(9-13)19(23)24)15-3-2-4-16(20)18(15)21;1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10/h7-12H,1-6H3;3-11H,1-2H3;2-10H,1H3,(H,23,24);3-8H,1-2H3
• InChIKey: UICOJLIFUFTGOF-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 186.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.04
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The IUPAC name of 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 161098471) is 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

What is the SMILES notation for 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The canonical SMILES for 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc(-c2ccc(C)cn2)cc(-c2cccc(F)c2F)c1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(Br)cc(-c2ccc(C)cn2)c1.Cc1ccc(-c2cc(C(=O)O)cc(-c3cccc(F)c3F)c2)nc1.

What is the InChIKey of 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is UICOJLIFUFTGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO4.C20H15F2NO2.C19H13F2NO2.C14H12BrNO2/c1-13-7-8-17(22-12-13)14-9-15(18(23)24-6)11-16(10-14)21-25-19(2,3)20(4,5)26-21;1-12-6-7-18(23-11-12)14-8-13(9-15(10-14)20(24)25-2)16-4-3-5-17(21)19(16)22;1-11-5-6-17(22-10-11)13-7-12(8-14(9-13)19(23)24)15-3-2-4-16(20)18(15)21;1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10/h7-12H,1-6H3;3-11H,1-2H3;2-10H,1H3,(H,23,24);3-8H,1-2H3.

What are the key properties of 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1324.04 g/mol, XLogP of 16.24, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 161098471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).