ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate

C22H18I2N2O6 — CID 19666593

About ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate

ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate (PubChem CID 19666593) has the molecular formula C22H18I2N2O6 and a molecular weight of 660.20 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
• PubChem CID: 19666593
• Molecular Formula: C22H18I2N2O6
• Molecular Weight: 660.20 g/mol
• Exact Mass: 659.93
• IUPAC Name: ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc1I
• InChI: InChI=1S/C22H18I2N2O6/c1-3-30-19(28)11-31-20-16(23)8-13(9-17(20)24)10-18-22(29)32-21(26-18)14-4-6-15(7-5-14)25-12(2)27/h4-10H,3,11H2,1-2H3,(H,25,27)/b18-10-
• InChIKey: BJHUHETZPXPQSH-ZDLGFXPLSA-N
• XLogP: 4.14
• TPSA: 103.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.20
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate (CID 19666593) is ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc1I.

What is the InChIKey of ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate?

The InChIKey is BJHUHETZPXPQSH-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H18I2N2O6/c1-3-30-19(28)11-31-20-16(23)8-13(9-17(20)24)10-18-22(29)32-21(26-18)14-4-6-15(7-5-14)25-12(2)27/h4-10H,3,11H2,1-2H3,(H,25,27)/b18-10-.

What are the key properties of ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate?

ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate has a molecular weight of 660.20 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate is sourced from PubChem (CID 19666593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).