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

C22H19IN2O7 — CID 19666610

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

methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 19666610) has the molecular formula C22H19IN2O7 and a molecular weight of 550.31 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• PubChem CID: 19666610
• Molecular Formula: C22H19IN2O7
• Molecular Weight: 550.31 g/mol
• Exact Mass: 550.02
• IUPAC Name: methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1c(I)cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc1OC
• InChI: InChI=1S/C22H19IN2O7/c1-12(26)24-15-6-4-14(5-7-15)21-25-17(22(28)32-21)9-13-8-16(23)20(18(10-13)29-2)31-11-19(27)30-3/h4-10H,11H2,1-3H3,(H,24,26)/b17-9-
• InChIKey: MEBDZUPIAOHBTI-MFOYZWKCSA-N
• XLogP: 3.15
• TPSA: 112.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.31
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The IUPAC name of methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 19666610) is methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is COC(=O)COc1c(I)cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc1OC.

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

The InChIKey is MEBDZUPIAOHBTI-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H19IN2O7/c1-12(26)24-15-6-4-14(5-7-15)21-25-17(22(28)32-21)9-13-8-16(23)20(18(10-13)29-2)31-11-19(27)30-3/h4-10H,11H2,1-3H3,(H,24,26)/b17-9-.

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

methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 550.31 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 19666610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).