methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate

C24H15BrF3N3O4 — CID 11635293

About methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate

methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate (PubChem CID 11635293) has the molecular formula C24H15BrF3N3O4 and a molecular weight of 546.30 g/mol. Its IUPAC name is methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate
• PubChem CID: 11635293
• Molecular Formula: C24H15BrF3N3O4
• Molecular Weight: 546.30 g/mol
• Exact Mass: 545.02
• IUPAC Name: methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate
• SMILES: COC(=O)c1cc2cccc(Oc3ccc(N(c4nc5c(Br)cc(F)cc5[nH]4)C(F)F)cc3)c2o1
• InChI: InChI=1S/C24H15BrF3N3O4/c1-33-22(32)19-9-12-3-2-4-18(21(12)35-19)34-15-7-5-14(6-8-15)31(23(27)28)24-29-17-11-13(26)10-16(25)20(17)30-24/h2-11,23H,1H3,(H,29,30)
• InChIKey: ARLFDPZPTGTKEK-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.30
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate?

The IUPAC name of methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate (CID 11635293) is methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate.

What is the SMILES notation for methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate?

The canonical SMILES for methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cccc(Oc3ccc(N(c4nc5c(Br)cc(F)cc5[nH]4)C(F)F)cc3)c2o1.

What is the InChIKey of methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate?

The InChIKey is ARLFDPZPTGTKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrF3N3O4/c1-33-22(32)19-9-12-3-2-4-18(21(12)35-19)34-15-7-5-14(6-8-15)31(23(27)28)24-29-17-11-13(26)10-16(25)20(17)30-24/h2-11,23H,1H3,(H,29,30).

What are the key properties of methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate?

methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate has a molecular weight of 546.30 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 11635293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).