(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

C24H15ClI3NO3 — CID 19671793

About (4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19671793) has the molecular formula C24H15ClI3NO3 and a molecular weight of 781.55 g/mol. Its IUPAC name is (4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19671793
• Molecular Formula: C24H15ClI3NO3
• Molecular Weight: 781.55 g/mol
• Exact Mass: 780.79
• IUPAC Name: (4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• SMILES: Cc1cc(C2=N/C(=C\c3cc(I)c(OCc4ccccc4Cl)c(I)c3)C(=O)O2)ccc1I
• InChI: InChI=1S/C24H15ClI3NO3/c1-13-8-15(6-7-18(13)26)23-29-21(24(30)32-23)11-14-9-19(27)22(20(28)10-14)31-12-16-4-2-3-5-17(16)25/h2-11H,12H2,1H3/b21-11-
• InChIKey: ZVSXKJXPVVMKMO-NHDPSOOVSA-N
• XLogP: 7.39
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.55
LogP ≤ 5	7.39
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-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (CID 19671793) is (4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3cc(I)c(OCc4ccccc4Cl)c(I)c3)C(=O)O2)ccc1I.

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

The InChIKey is ZVSXKJXPVVMKMO-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H15ClI3NO3/c1-13-8-15(6-7-18(13)26)23-29-21(24(30)32-23)11-14-9-19(27)22(20(28)10-14)31-12-16-4-2-3-5-17(16)25/h2-11H,12H2,1H3/b21-11-.

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

(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 781.55 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19671793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).