(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one

C26H22ClNO3 — CID 19668474

About (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (PubChem CID 19668474) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19668474
• Molecular Formula: C26H22ClNO3
• Molecular Weight: 431.92 g/mol
• Exact Mass: 431.13
• IUPAC Name: (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• SMILES: CC(C)c1ccc(C2=N/C(=C\c3cccc(OCc4cccc(Cl)c4)c3)C(=O)O2)cc1
• InChI: InChI=1S/C26H22ClNO3/c1-17(2)20-9-11-21(12-10-20)25-28-24(26(29)31-25)15-18-5-4-8-23(14-18)30-16-19-6-3-7-22(27)13-19/h3-15,17H,16H2,1-2H3/b24-15-
• InChIKey: ABPXOTCGPXBPMF-IWIPYMOSSA-N
• XLogP: 6.39
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.92
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (CID 19668474) is (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is CC(C)c1ccc(C2=N/C(=C\c3cccc(OCc4cccc(Cl)c4)c3)C(=O)O2)cc1.

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

The InChIKey is ABPXOTCGPXBPMF-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-17(2)20-9-11-21(12-10-20)25-28-24(26(29)31-25)15-18-5-4-8-23(14-18)30-16-19-6-3-7-22(27)13-19/h3-15,17H,16H2,1-2H3/b24-15-.

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

(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one has a molecular weight of 431.92 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).