N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C23H23BrN2O3 — CID 6885510

About N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 6885510) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• PubChem CID: 6885510
• Molecular Formula: C23H23BrN2O3
• Molecular Weight: 455.35 g/mol
• Exact Mass: 454.09
• IUPAC Name: N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• SMILES: Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(-c3cccc(Br)c3)o2)c1
• InChI: InChI=1S/C23H23BrN2O3/c1-15(2)20-9-7-16(3)11-22(20)28-14-23(27)26-25-13-19-8-10-21(29-19)17-5-4-6-18(24)12-17/h4-13,15H,14H2,1-3H3,(H,26,27)/b25-13+
• InChIKey: SYNRTTVXHWZKMH-DHRITJCHSA-N
• XLogP: 5.67
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.35
LogP ≤ 5	5.67
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-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 6885510) is N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(-c3cccc(Br)c3)o2)c1.

What is the InChIKey of N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The InChIKey is SYNRTTVXHWZKMH-DHRITJCHSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-15(2)20-9-7-16(3)11-22(20)28-14-23(27)26-25-13-19-8-10-21(29-19)17-5-4-6-18(24)12-17/h4-13,15H,14H2,1-3H3,(H,26,27)/b25-13+.

What are the key properties of N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 455.35 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 6885510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).