(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one

C19H14BrClINO4 — CID 19673605

About (4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one (PubChem CID 19673605) has the molecular formula C19H14BrClINO4 and a molecular weight of 562.59 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
• PubChem CID: 19673605
• Molecular Formula: C19H14BrClINO4
• Molecular Weight: 562.59 g/mol
• Exact Mass: 560.88
• IUPAC Name: (4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1c(Br)cc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1OC
• InChI: InChI=1S/C19H14BrClINO4/c1-3-26-17-13(20)6-10(8-16(17)25-2)7-15-19(24)27-18(23-15)12-9-11(22)4-5-14(12)21/h4-9H,3H2,1-2H3/b15-7-
• InChIKey: NCXDKKGAXFEYJC-CHHVJCJISA-N
• XLogP: 5.46
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	5.46
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-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one (CID 19673605) is (4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one is CCOc1c(Br)cc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1OC.

What is the InChIKey of (4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one?

The InChIKey is NCXDKKGAXFEYJC-CHHVJCJISA-N. The full InChI is InChI=1S/C19H14BrClINO4/c1-3-26-17-13(20)6-10(8-16(17)25-2)7-15-19(24)27-18(23-15)12-9-11(22)4-5-14(12)21/h4-9H,3H2,1-2H3/b15-7-.

What are the key properties of (4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one?

(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 562.59 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19673605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).