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

C32H28N4O6 — CID 126410595

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126410595) has the molecular formula C32H28N4O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126410595
• Molecular Formula: C32H28N4O6
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.20
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)o2)cc1
• InChI: InChI=1S/C32H28N4O6/c1-22-6-7-23(2)35(22)26-12-14-28(15-13-26)41-21-30-16-17-31(42-30)32(37)34-33-19-25-4-3-5-29(18-25)40-20-24-8-10-27(11-9-24)36(38)39/h3-19H,20-21H2,1-2H3,(H,34,37)/b33-19+
• InChIKey: WDNIDJRVNFEPFI-HNSNBQBZSA-N
• XLogP: 6.52
• TPSA: 121.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	6.52
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)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide (CID 126410595) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide.

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

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)o2)cc1.

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

The InChIKey is WDNIDJRVNFEPFI-HNSNBQBZSA-N. The full InChI is InChI=1S/C32H28N4O6/c1-22-6-7-23(2)35(22)26-12-14-28(15-13-26)41-21-30-16-17-31(42-30)32(37)34-33-19-25-4-3-5-29(18-25)40-20-24-8-10-27(11-9-24)36(38)39/h3-19H,20-21H2,1-2H3,(H,34,37)/b33-19+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 564.60 g/mol, XLogP of 6.52, 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)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126410595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).