1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride

C64H42BBrCl4F4N6O9 — CID 167666940

About 1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride

1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride (PubChem CID 167666940) has the molecular formula C64H42BBrCl4F4N6O9 and a molecular weight of 1347.59 g/mol. Its IUPAC name is 1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride.

Molecular Properties

• Compound Name: 1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride
• PubChem CID: 167666940
• Molecular Formula: C64H42BBrCl4F4N6O9
• Molecular Weight: 1347.59 g/mol
• Exact Mass: 1344.10
• IUPAC Name: 1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride
• SMILES: CC(C)(C)OC(=O)n1c(Br)nc2cc(Cl)ccc21.Clc1ccc2nc(-c3cccc4ccoc34)[nH]c2c1.O=C(Cl)c1ccc(F)c(F)c1.O=C(c1ccc(F)c(F)c1)n1c(-c2cccc3ccoc23)nc2cc(Cl)ccc21.OB(O)c1cccc2ccoc12
• InChI: InChI=1S/C22H11ClF2N2O2.C15H9ClN2O.C12H12BrClN2O2.C8H7BO3.C7H3ClF2O/c23-14-5-7-19-18(11-14)26-21(15-3-1-2-12-8-9-29-20(12)15)27(19)22(28)13-4-6-16(24)17(25)10-13;16-10-4-5-12-13(8-10)18-15(17-12)11-3-1-2-9-6-7-19-14(9)11;1-12(2,3)18-11(17)16-9-5-4-7(14)6-8(9)15-10(16)13;10-9(11)7-3-1-2-6-4-5-12-8(6)7;8-7(11)4-1-2-5(9)6(10)3-4/h1-11H;1-8H,(H,17,18);4-6H,1-3H3;1-5,10-11H;1-3H
• InChIKey: STXFUQTUKWWFDE-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 204.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.59
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride?

The IUPAC name of 1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride (CID 167666940) is 1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride.

What is the SMILES notation for 1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride?

The canonical SMILES for 1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride is CC(C)(C)OC(=O)n1c(Br)nc2cc(Cl)ccc21.Clc1ccc2nc(-c3cccc4ccoc34)[nH]c2c1.O=C(Cl)c1ccc(F)c(F)c1.O=C(c1ccc(F)c(F)c1)n1c(-c2cccc3ccoc23)nc2cc(Cl)ccc21.OB(O)c1cccc2ccoc12.

What is the InChIKey of 1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride?

The InChIKey is STXFUQTUKWWFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClF2N2O2.C15H9ClN2O.C12H12BrClN2O2.C8H7BO3.C7H3ClF2O/c23-14-5-7-19-18(11-14)26-21(15-3-1-2-12-8-9-29-20(12)15)27(19)22(28)13-4-6-16(24)17(25)10-13;16-10-4-5-12-13(8-10)18-15(17-12)11-3-1-2-9-6-7-19-14(9)11;1-12(2,3)18-11(17)16-9-5-4-7(14)6-8(9)15-10(16)13;10-9(11)7-3-1-2-6-4-5-12-8(6)7;8-7(11)4-1-2-5(9)6(10)3-4/h1-11H;1-8H,(H,17,18);4-6H,1-3H3;1-5,10-11H;1-3H.

What are the key properties of 1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride?

1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride has a molecular weight of 1347.59 g/mol, XLogP of 17.39, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride is sourced from PubChem (CID 167666940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).