5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide

C32H27FN4O6 — CID 126411337

About 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126411337) has the molecular formula C32H27FN4O6 and a molecular weight of 582.59 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126411337
• Molecular Formula: C32H27FN4O6
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.19
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OCc3ccccc3F)o2)cc1
• InChI: InChI=1S/C32H27FN4O6/c1-21-10-11-22(2)36(21)25-12-14-26(15-13-25)41-20-27-16-17-30(43-27)32(38)35-34-18-23-7-5-9-29(37(39)40)31(23)42-19-24-6-3-4-8-28(24)33/h3-18H,19-20H2,1-2H3,(H,35,38)/b34-18+
• InChIKey: YCWIJCVQGFAZAH-FABQOPTDSA-N
• XLogP: 6.66
• TPSA: 121.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide (CID 126411337) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide.

What is the SMILES notation for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide?

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OCc3ccccc3F)o2)cc1.

What is the InChIKey of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide?

The InChIKey is YCWIJCVQGFAZAH-FABQOPTDSA-N. The full InChI is InChI=1S/C32H27FN4O6/c1-21-10-11-22(2)36(21)25-12-14-26(15-13-25)41-20-27-16-17-30(43-27)32(38)35-34-18-23-7-5-9-29(37(39)40)31(23)42-19-24-6-3-4-8-28(24)33/h3-18H,19-20H2,1-2H3,(H,35,38)/b34-18+.

What are the key properties of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide?

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 582.59 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126411337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).