N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C27H31IN2O3 — CID 4145142

About N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 4145142) has the molecular formula C27H31IN2O3 and a molecular weight of 558.46 g/mol. Its IUPAC name is N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• PubChem CID: 4145142
• Molecular Formula: C27H31IN2O3
• Molecular Weight: 558.46 g/mol
• Exact Mass: 558.14
• IUPAC Name: N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(-c3ccc(I)cc3)o2)cc1
• InChI: InChI=1S/C27H31IN2O3/c1-26(2,3)18-27(4,5)20-8-12-22(13-9-20)32-17-25(31)30-29-16-23-14-15-24(33-23)19-6-10-21(28)11-7-19/h6-16H,17-18H2,1-5H3,(H,30,31)
• InChIKey: UASRKSHECXVDTD-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The IUPAC name of N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 4145142) is N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The canonical SMILES for N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc(-c3ccc(I)cc3)o2)cc1.

What is the InChIKey of N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The InChIKey is UASRKSHECXVDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31IN2O3/c1-26(2,3)18-27(4,5)20-8-12-22(13-9-20)32-17-25(31)30-29-16-23-14-15-24(33-23)19-6-10-21(28)11-7-19/h6-16H,17-18H2,1-5H3,(H,30,31).

What are the key properties of N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 558.46 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 4145142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).