(4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

C27H23ClINO4 — CID 19671971

About (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19671971) has the molecular formula C27H23ClINO4 and a molecular weight of 587.84 g/mol. Its IUPAC name is (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19671971
• Molecular Formula: C27H23ClINO4
• Molecular Weight: 587.84 g/mol
• Exact Mass: 587.04
• IUPAC Name: (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc(Cl)c1OCCc1ccccc1
• InChI: InChI=1S/C27H23ClINO4/c1-3-32-24-16-19(14-21(28)25(24)33-12-11-18-7-5-4-6-8-18)15-23-27(31)34-26(30-23)20-9-10-22(29)17(2)13-20/h4-10,13-16H,3,11-12H2,1-2H3/b23-15-
• InChIKey: FHESLPUITGDBKJ-HAHDFKILSA-N
• XLogP: 6.62
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.84
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (CID 19671971) is (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc(Cl)c1OCCc1ccccc1.

What is the InChIKey of (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The InChIKey is FHESLPUITGDBKJ-HAHDFKILSA-N. The full InChI is InChI=1S/C27H23ClINO4/c1-3-32-24-16-19(14-21(28)25(24)33-12-11-18-7-5-4-6-8-18)15-23-27(31)34-26(30-23)20-9-10-22(29)17(2)13-20/h4-10,13-16H,3,11-12H2,1-2H3/b23-15-.

What are the key properties of (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

(4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 587.84 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19671971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).