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

C27H27N3O4 — CID 124548349

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 124548349) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide
• PubChem CID: 124548349
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide
• SMILES: COc1ccc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c(C)c1
• InChI: InChI=1S/C27H27N3O4/c1-18-15-24(32-4)10-7-21(18)16-28-29-27(31)26-14-13-25(34-26)17-33-23-11-8-22(9-12-23)30-19(2)5-6-20(30)3/h5-16H,17H2,1-4H3,(H,29,31)/b28-16+
• InChIKey: ICISPZRUPLKBDR-LQKURTRISA-N
• XLogP: 5.35
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.35
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)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide (CID 124548349) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide.

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

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide is COc1ccc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c(C)c1.

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

The InChIKey is ICISPZRUPLKBDR-LQKURTRISA-N. The full InChI is InChI=1S/C27H27N3O4/c1-18-15-24(32-4)10-7-21(18)16-28-29-27(31)26-14-13-25(34-26)17-33-23-11-8-22(9-12-23)30-19(2)5-6-20(30)3/h5-16H,17H2,1-4H3,(H,29,31)/b28-16+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 5.35, 8 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)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 124548349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).