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

C24H17ClFNO4 — CID 126083942

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

(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 126083942) has the molecular formula C24H17ClFNO4 and a molecular weight of 437.85 g/mol. Its IUPAC name is (4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
• PubChem CID: 126083942
• Molecular Formula: C24H17ClFNO4
• Molecular Weight: 437.85 g/mol
• Exact Mass: 437.08
• IUPAC Name: (4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
• SMILES: COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccccc1F
• InChI: InChI=1S/C24H17ClFNO4/c1-29-21-13-15(11-18-22(27-31-24(18)28)16-7-3-2-4-8-16)12-19(25)23(21)30-14-17-9-5-6-10-20(17)26/h2-13H,14H2,1H3/b18-11-
• InChIKey: FZMZGRXNXMOGRS-WQRHYEAKSA-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': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 126083942) is (4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccccc1F.

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

The InChIKey is FZMZGRXNXMOGRS-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H17ClFNO4/c1-29-21-13-15(11-18-22(27-31-24(18)28)16-7-3-2-4-8-16)12-19(25)23(21)30-14-17-9-5-6-10-20(17)26/h2-13H,14H2,1H3/b18-11-.

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

(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-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-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 126083942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).