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

C26H21Cl2NO5 — CID 126015319

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

(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 126015319) has the molecular formula C26H21Cl2NO5 and a molecular weight of 498.36 g/mol. Its IUPAC name is (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
• PubChem CID: 126015319
• Molecular Formula: C26H21Cl2NO5
• Molecular Weight: 498.36 g/mol
• Exact Mass: 497.08
• IUPAC Name: (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
• SMILES: CCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)O2)cc1
• InChI: InChI=1S/C26H21Cl2NO5/c1-3-32-20-9-6-17(7-10-20)25-29-22(26(30)34-25)12-16-4-11-23(24(13-16)31-2)33-15-18-5-8-19(27)14-21(18)28/h4-14H,3,15H2,1-2H3/b22-12-
• InChIKey: CFGMDHHJANZNKT-UUYOSTAYSA-N
• XLogP: 6.32
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.36
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (CID 126015319) is (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)O2)cc1.

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

The InChIKey is CFGMDHHJANZNKT-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H21Cl2NO5/c1-3-32-20-9-6-17(7-10-20)25-29-22(26(30)34-25)12-16-4-11-23(24(13-16)31-2)33-15-18-5-8-19(27)14-21(18)28/h4-14H,3,15H2,1-2H3/b22-12-.

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

(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 498.36 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 126015319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).