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

C36H31N3O4 — CID 126405338

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126405338) has the molecular formula C36H31N3O4 and a molecular weight of 569.66 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126405338
• Molecular Formula: C36H31N3O4
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.23
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc(OCc4cccc5ccccc45)c3)o2)cc1
• InChI: InChI=1S/C36H31N3O4/c1-25-13-14-26(2)39(25)30-15-17-31(18-16-30)42-24-33-19-20-35(43-33)36(40)38-37-22-27-7-5-11-32(21-27)41-23-29-10-6-9-28-8-3-4-12-34(28)29/h3-22H,23-24H2,1-2H3,(H,38,40)/b37-22+
• InChIKey: FNCJZSAKMLZBBU-SEBMTOOBSA-N
• XLogP: 7.76
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]furan-2-carboxamide (CID 126405338) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]furan-2-carboxamide.

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

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc(OCc4cccc5ccccc45)c3)o2)cc1.

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

The InChIKey is FNCJZSAKMLZBBU-SEBMTOOBSA-N. The full InChI is InChI=1S/C36H31N3O4/c1-25-13-14-26(2)39(25)30-15-17-31(18-16-30)42-24-33-19-20-35(43-33)36(40)38-37-22-27-7-5-11-32(21-27)41-23-29-10-6-9-28-8-3-4-12-34(28)29/h3-22H,23-24H2,1-2H3,(H,38,40)/b37-22+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126405338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).