(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

C29H21NO3 — CID 19665278

About (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (PubChem CID 19665278) has the molecular formula C29H21NO3 and a molecular weight of 431.49 g/mol. Its IUPAC name is (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19665278
• Molecular Formula: C29H21NO3
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.15
• IUPAC Name: (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(-c3ccccc3)cc2)=N/C1=C\c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C29H21NO3/c31-29-27(19-21-11-17-26(18-12-21)32-20-22-7-3-1-4-8-22)30-28(33-29)25-15-13-24(14-16-25)23-9-5-2-6-10-23/h1-19H,20H2/b27-19-
• InChIKey: LNGLNUZWZZQCMV-DIBXZPPDSA-N
• XLogP: 6.28
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	6.28
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-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (CID 19665278) is (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(-c3ccccc3)cc2)=N/C1=C\c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The InChIKey is LNGLNUZWZZQCMV-DIBXZPPDSA-N. The full InChI is InChI=1S/C29H21NO3/c31-29-27(19-21-11-17-26(18-12-21)32-20-22-7-3-1-4-8-22)30-28(33-29)25-15-13-24(14-16-25)23-9-5-2-6-10-23/h1-19H,20H2/b27-19-.

What are the key properties of (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one has a molecular weight of 431.49 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).