(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C26H20BrCl2NO4 — CID 19668204

About (4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19668204) has the molecular formula C26H20BrCl2NO4 and a molecular weight of 561.26 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19668204
• Molecular Formula: C26H20BrCl2NO4
• Molecular Weight: 561.26 g/mol
• Exact Mass: 559.00
• IUPAC Name: (4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H20BrCl2NO4/c1-3-32-23-13-17(10-19(27)24(23)33-14-16-8-9-20(28)21(29)11-16)12-22-26(31)34-25(30-22)18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3/b22-12-
• InChIKey: HONYRRLIMCZZNX-UUYOSTAYSA-N
• XLogP: 7.39
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.26
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19668204) is (4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

The InChIKey is HONYRRLIMCZZNX-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H20BrCl2NO4/c1-3-32-23-13-17(10-19(27)24(23)33-14-16-8-9-20(28)21(29)11-16)12-22-26(31)34-25(30-22)18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3/b22-12-.

What are the key properties of (4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 561.26 g/mol, XLogP of 7.39, 7 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-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).