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

C36H30N4O6 — CID 126405523

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126405523) has the molecular formula C36H30N4O6 and a molecular weight of 614.66 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126405523
• Molecular Formula: C36H30N4O6
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.22
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OCc3cccc4ccccc34)o2)cc1
• InChI: InChI=1S/C36H30N4O6/c1-24-13-14-25(2)39(24)29-15-17-30(18-16-29)44-23-31-19-20-34(46-31)36(41)38-37-21-27-9-6-12-33(40(42)43)35(27)45-22-28-10-5-8-26-7-3-4-11-32(26)28/h3-21H,22-23H2,1-2H3,(H,38,41)/b37-21+
• InChIKey: FVNRVGMRUGFWBP-FDALDRLYSA-N
• XLogP: 7.67
• TPSA: 121.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	7.67
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-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]furan-2-carboxamide (CID 126405523) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]furan-2-carboxamide.

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

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OCc3cccc4ccccc34)o2)cc1.

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

The InChIKey is FVNRVGMRUGFWBP-FDALDRLYSA-N. The full InChI is InChI=1S/C36H30N4O6/c1-24-13-14-25(2)39(24)29-15-17-30(18-16-29)44-23-31-19-20-34(46-31)36(41)38-37-21-27-9-6-12-33(40(42)43)35(27)45-22-28-10-5-8-26-7-3-4-11-32(26)28/h3-21H,22-23H2,1-2H3,(H,38,41)/b37-21+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 614.66 g/mol, XLogP of 7.67, 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-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126405523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).