ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

C22H20INO6 — CID 19662144

About ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 19662144) has the molecular formula C22H20INO6 and a molecular weight of 521.31 g/mol. Its IUPAC name is ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 19662144
• Molecular Formula: C22H20INO6
• Molecular Weight: 521.31 g/mol
• Exact Mass: 521.03
• IUPAC Name: ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OC
• InChI: InChI=1S/C22H20INO6/c1-4-28-19(25)12-29-20-16(23)9-14(11-18(20)27-3)10-17-22(26)30-21(24-17)15-7-5-13(2)6-8-15/h5-11H,4,12H2,1-3H3/b17-10-
• InChIKey: SKSGGGBTTWYDHC-YVLHZVERSA-N
• XLogP: 3.89
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.31
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
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-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 19662144) is ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

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

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

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

The InChIKey is SKSGGGBTTWYDHC-YVLHZVERSA-N. The full InChI is InChI=1S/C22H20INO6/c1-4-28-19(25)12-29-20-16(23)9-14(11-18(20)27-3)10-17-22(26)30-21(24-17)15-7-5-13(2)6-8-15/h5-11H,4,12H2,1-3H3/b17-10-.

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

ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 521.31 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 19662144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).