(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

C25H18ClIN2O6 — CID 6536305

About (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 6536305) has the molecular formula C25H18ClIN2O6 and a molecular weight of 604.78 g/mol. Its IUPAC name is (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 6536305
• Molecular Formula: C25H18ClIN2O6
• Molecular Weight: 604.78 g/mol
• Exact Mass: 603.99
• IUPAC Name: (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(I)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H18ClIN2O6/c1-2-33-22-13-16(11-20(27)23(22)34-14-15-3-7-18(26)8-4-15)12-21-25(30)35-24(28-21)17-5-9-19(10-6-17)29(31)32/h3-13H,2,14H2,1H3/b21-12-
• InChIKey: LQJBEXOGOJJWMV-MTJSOVHGSA-N
• XLogP: 6.18
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 6536305) is (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(I)c1OCc1ccc(Cl)cc1.

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

The InChIKey is LQJBEXOGOJJWMV-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H18ClIN2O6/c1-2-33-22-13-16(11-20(27)23(22)34-14-15-3-7-18(26)8-4-15)12-21-25(30)35-24(28-21)17-5-9-19(10-6-17)29(31)32/h3-13H,2,14H2,1H3/b21-12-.

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

(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 604.78 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6536305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).