N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C27H25ClN4O5 — CID 126405547

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

N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126405547) has the molecular formula C27H25ClN4O5 and a molecular weight of 520.97 g/mol. Its IUPAC name is N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126405547
• Molecular Formula: C27H25ClN4O5
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.15
• IUPAC Name: N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)ccc3OCC(N)=O)o2)cc1
• InChI: InChI=1S/C27H25ClN4O5/c1-17-3-4-18(2)32(17)21-6-8-22(9-7-21)35-15-23-10-12-25(37-23)27(34)31-30-14-19-13-20(28)5-11-24(19)36-16-26(29)33/h3-14H,15-16H2,1-2H3,(H2,29,33)(H,31,34)/b30-14+
• InChIKey: FYCOYUPWYNDWMA-AMVVHIIESA-N
• XLogP: 4.55
• TPSA: 121.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126405547) is N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)ccc3OCC(N)=O)o2)cc1.

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

The InChIKey is FYCOYUPWYNDWMA-AMVVHIIESA-N. The full InChI is InChI=1S/C27H25ClN4O5/c1-17-3-4-18(2)32(17)21-6-8-22(9-7-21)35-15-23-10-12-25(37-23)27(34)31-30-14-19-13-20(28)5-11-24(19)36-16-26(29)33/h3-14H,15-16H2,1-2H3,(H2,29,33)(H,31,34)/b30-14+.

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

N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 520.97 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126405547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).