5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

C29H22Br2FN3O3 — CID 21376009

About 5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376009) has the molecular formula C29H22Br2FN3O3 and a molecular weight of 639.32 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21376009
• Molecular Formula: C29H22Br2FN3O3
• Molecular Weight: 639.32 g/mol
• Exact Mass: 637.00
• IUPAC Name: 5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: Cc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H22Br2FN3O3/c1-17-11-21(15-33-34-29(36)27-13-20-12-22(30)14-26(31)28(20)38-27)18(2)35(17)24-7-9-25(10-8-24)37-16-19-3-5-23(32)6-4-19/h3-15H,16H2,1-2H3,(H,34,36)/b33-15-
• InChIKey: JWQJHTRCPHRSEV-UHIZKJEFSA-N
• XLogP: 7.85
• TPSA: 68.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.32
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21376009) is 5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is Cc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1.

What is the InChIKey of 5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is JWQJHTRCPHRSEV-UHIZKJEFSA-N. The full InChI is InChI=1S/C29H22Br2FN3O3/c1-17-11-21(15-33-34-29(36)27-13-20-12-22(30)14-26(31)28(20)38-27)18(2)35(17)24-7-9-25(10-8-24)37-16-19-3-5-23(32)6-4-19/h3-15H,16H2,1-2H3,(H,34,36)/b33-15-.

What are the key properties of 5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?

5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 639.32 g/mol, XLogP of 7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).