[4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate

C23H22INO5 — CID 5175330

About [4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate

[4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate (PubChem CID 5175330) has the molecular formula C23H22INO5 and a molecular weight of 519.34 g/mol. Its IUPAC name is [4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
• PubChem CID: 5175330
• Molecular Formula: C23H22INO5
• Molecular Weight: 519.34 g/mol
• Exact Mass: 519.05
• IUPAC Name: [4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
• SMILES: COc1cc(C=C2N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(I)c1OC(C)=O
• InChI: InChI=1S/C23H22INO5/c1-13(26)29-20-17(24)10-14(12-19(20)28-5)11-18-22(27)30-21(25-18)15-6-8-16(9-7-15)23(2,3)4/h6-12H,1-5H3
• InChIKey: MWXKTSMTTSUOID-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.34
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?

The IUPAC name of [4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate (CID 5175330) is [4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate.

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

The canonical SMILES for [4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate is COc1cc(C=C2N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(I)c1OC(C)=O.

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

The InChIKey is MWXKTSMTTSUOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22INO5/c1-13(26)29-20-17(24)10-14(12-19(20)28-5)11-18-22(27)30-21(25-18)15-6-8-16(9-7-15)23(2,3)4/h6-12H,1-5H3.

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

[4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate has a molecular weight of 519.34 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate is sourced from PubChem (CID 5175330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).