5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C26H19BrClFIN3O5 — CID 126019167

About 5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126019167) has the molecular formula C26H19BrClFIN3O5 and a molecular weight of 714.71 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• PubChem CID: 126019167
• Molecular Formula: C26H19BrClFIN3O5
• Molecular Weight: 714.71 g/mol
• Exact Mass: 712.92
• IUPAC Name: 5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C26H19BrClFIN3O5/c1-2-36-21-8-14(7-19(28)25(21)37-13-23(34)32-18-5-3-17(29)4-6-18)12-31-33-26(35)22-10-15-9-16(27)11-20(30)24(15)38-22/h3-12H,2,13H2,1H3,(H,32,34)(H,33,35)/b31-12-
• InChIKey: KLZJFVAWRJLMIP-HCNMGLPWSA-N
• XLogP: 6.77
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.71
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126019167) is 5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The InChIKey is KLZJFVAWRJLMIP-HCNMGLPWSA-N. The full InChI is InChI=1S/C26H19BrClFIN3O5/c1-2-36-21-8-14(7-19(28)25(21)37-13-23(34)32-18-5-3-17(29)4-6-18)12-31-33-26(35)22-10-15-9-16(27)11-20(30)24(15)38-22/h3-12H,2,13H2,1H3,(H,32,34)(H,33,35)/b31-12-.

What are the key properties of 5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 714.71 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126019167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).