5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide

C25H17Br2FIN3O5 — CID 21376341

About 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376341) has the molecular formula C25H17Br2FIN3O5 and a molecular weight of 745.14 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21376341
• Molecular Formula: C25H17Br2FIN3O5
• Molecular Weight: 745.14 g/mol
• Exact Mass: 742.86
• IUPAC Name: 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc(I)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H17Br2FIN3O5/c1-35-20-7-13(6-19(29)24(20)36-12-22(33)31-17-4-2-16(28)3-5-17)11-30-32-25(34)21-9-14-8-15(26)10-18(27)23(14)37-21/h2-11H,12H2,1H3,(H,31,33)(H,32,34)/b30-11-
• InChIKey: ILRRDMWPBGGYSV-OHUIHDMLSA-N
• XLogP: 6.49
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.14
LogP ≤ 5	6.49
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 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21376341) is 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc(I)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is ILRRDMWPBGGYSV-OHUIHDMLSA-N. The full InChI is InChI=1S/C25H17Br2FIN3O5/c1-35-20-7-13(6-19(29)24(20)36-12-22(33)31-17-4-2-16(28)3-5-17)11-30-32-25(34)21-9-14-8-15(26)10-18(27)23(14)37-21/h2-11H,12H2,1H3,(H,31,33)(H,32,34)/b30-11-.

What are the key properties of 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?

5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 745.14 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).