(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one

C21H18Cl3NO4 — CID 19670351

About (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 19670351) has the molecular formula C21H18Cl3NO4 and a molecular weight of 454.74 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
• PubChem CID: 19670351
• Molecular Formula: C21H18Cl3NO4
• Molecular Weight: 454.74 g/mol
• Exact Mass: 453.03
• IUPAC Name: (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc(Cl)c1OC(C)C
• InChI: InChI=1S/C21H18Cl3NO4/c1-4-27-18-9-12(7-16(24)19(18)28-11(2)3)8-17-21(26)29-20(25-17)14-6-5-13(22)10-15(14)23/h5-11H,4H2,1-3H3/b17-8-
• InChIKey: FSVAQDNOEKYMSM-IUXPMGMMSA-N
• XLogP: 6.18
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.74
LogP ≤ 5	6.18
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-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (CID 19670351) is (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc(Cl)c1OC(C)C.

What is the InChIKey of (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?

The InChIKey is FSVAQDNOEKYMSM-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H18Cl3NO4/c1-4-27-18-9-12(7-16(24)19(18)28-11(2)3)8-17-21(26)29-20(25-17)14-6-5-13(22)10-15(14)23/h5-11H,4H2,1-3H3/b17-8-.

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

(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 454.74 g/mol, XLogP of 6.18, 6 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-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19670351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).