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

C24H17ClFNO4 — CID 94863352

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

(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 94863352) has the molecular formula C24H17ClFNO4 and a molecular weight of 437.85 g/mol. Its IUPAC name is (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
• PubChem CID: 94863352
• Molecular Formula: C24H17ClFNO4
• Molecular Weight: 437.85 g/mol
• Exact Mass: 437.08
• IUPAC Name: (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H17ClFNO4/c1-29-22-13-16(4-11-21(22)30-14-15-2-7-18(25)8-3-15)12-20-24(28)31-23(27-20)17-5-9-19(26)10-6-17/h2-13H,14H2,1H3/b20-12-
• InChIKey: KWKKLQHKJVGPOH-NDENLUEZSA-N
• XLogP: 5.41
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.85
LogP ≤ 5	5.41
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-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (CID 94863352) is (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is KWKKLQHKJVGPOH-NDENLUEZSA-N. The full InChI is InChI=1S/C24H17ClFNO4/c1-29-22-13-16(4-11-21(22)30-14-15-2-7-18(25)8-3-15)12-20-24(28)31-23(27-20)17-5-9-19(26)10-6-17/h2-13H,14H2,1H3/b20-12-.

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

(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 437.85 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 94863352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).