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

C29H20INO3 — CID 19665542

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

(4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (PubChem CID 19665542) has the molecular formula C29H20INO3 and a molecular weight of 557.39 g/mol. Its IUPAC name is (4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19665542
• Molecular Formula: C29H20INO3
• Molecular Weight: 557.39 g/mol
• Exact Mass: 557.05
• IUPAC Name: (4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(-c3ccccc3)cc2)=N/C1=C\c1cccc(OCc2cccc(I)c2)c1
• InChI: InChI=1S/C29H20INO3/c30-25-10-4-7-21(16-25)19-33-26-11-5-6-20(17-26)18-27-29(32)34-28(31-27)24-14-12-23(13-15-24)22-8-2-1-3-9-22/h1-18H,19H2/b27-18-
• InChIKey: YKELAWSTFJJZDC-IMRQLAEWSA-N
• XLogP: 6.88
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.39
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (CID 19665542) is (4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(-c3ccccc3)cc2)=N/C1=C\c1cccc(OCc2cccc(I)c2)c1.

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

The InChIKey is YKELAWSTFJJZDC-IMRQLAEWSA-N. The full InChI is InChI=1S/C29H20INO3/c30-25-10-4-7-21(16-25)19-33-26-11-5-6-20(17-26)18-27-29(32)34-28(31-27)24-14-12-23(13-15-24)22-8-2-1-3-9-22/h1-18H,19H2/b27-18-.

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

(4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one has a molecular weight of 557.39 g/mol, XLogP of 6.88, 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-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).