N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide

C22H20Cl2N2O3 — CID 25247238

About N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide

N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 25247238) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
• PubChem CID: 25247238
• Molecular Formula: C22H20Cl2N2O3
• Molecular Weight: 431.32 g/mol
• Exact Mass: 430.09
• IUPAC Name: N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
• SMILES: Cc1ccc(C)c(OCC(=O)N/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1C
• InChI: InChI=1S/C22H20Cl2N2O3/c1-13-4-5-14(2)22(15(13)3)28-12-21(27)26-25-11-17-7-9-20(29-17)18-8-6-16(23)10-19(18)24/h4-11H,12H2,1-3H3,(H,26,27)/b25-11+
• InChIKey: KIBDZBGEAWOYTA-OPEKNORGSA-N
• XLogP: 5.71
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.32
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?

The IUPAC name of N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide (CID 25247238) is N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide.

What is the SMILES notation for N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?

The canonical SMILES for N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)N/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1C.

What is the InChIKey of N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?

The InChIKey is KIBDZBGEAWOYTA-OPEKNORGSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-13-4-5-14(2)22(15(13)3)28-12-21(27)26-25-11-17-7-9-20(29-17)18-8-6-16(23)10-19(18)24/h4-11H,12H2,1-3H3,(H,26,27)/b25-11+.

What are the key properties of N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?

N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 431.32 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 25247238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).