(4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

C24H16I2N2O5 — CID 19662058

About (4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19662058) has the molecular formula C24H16I2N2O5 and a molecular weight of 666.21 g/mol. Its IUPAC name is (4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19662058
• Molecular Formula: C24H16I2N2O5
• Molecular Weight: 666.21 g/mol
• Exact Mass: 665.91
• IUPAC Name: (4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
• SMILES: Cc1ccc(C2=N/C(=C\c3cc(I)c(OCc4ccc([N+](=O)[O-])cc4)c(I)c3)C(=O)O2)cc1
• InChI: InChI=1S/C24H16I2N2O5/c1-14-2-6-17(7-3-14)23-27-21(24(29)33-23)12-16-10-19(25)22(20(26)11-16)32-13-15-4-8-18(9-5-15)28(30)31/h2-12H,13H2,1H3/b21-12-
• InChIKey: BRVJWAOQETVNIY-MTJSOVHGSA-N
• XLogP: 6.04
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.21
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 19662058) is (4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C\c3cc(I)c(OCc4ccc([N+](=O)[O-])cc4)c(I)c3)C(=O)O2)cc1.

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

The InChIKey is BRVJWAOQETVNIY-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H16I2N2O5/c1-14-2-6-17(7-3-14)23-27-21(24(29)33-23)12-16-10-19(25)22(20(26)11-16)32-13-15-4-8-18(9-5-15)28(30)31/h2-12H,13H2,1H3/b21-12-.

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

(4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 666.21 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19662058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).