(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one

C26H20IN3O8 — CID 19667593

About (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19667593) has the molecular formula C26H20IN3O8 and a molecular weight of 629.36 g/mol. Its IUPAC name is (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19667593
• Molecular Formula: C26H20IN3O8
• Molecular Weight: 629.36 g/mol
• Exact Mass: 629.03
• IUPAC Name: (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H20IN3O8/c1-3-36-23-13-17(11-20(27)24(23)37-14-16-5-4-6-19(10-16)29(32)33)12-21-26(31)38-25(28-21)18-7-8-22(30(34)35)15(2)9-18/h4-13H,3,14H2,1-2H3/b21-12-
• InChIKey: XHNPDNGFOVUULV-MTJSOVHGSA-N
• XLogP: 5.74
• TPSA: 143.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.36
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (CID 19667593) is (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is XHNPDNGFOVUULV-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H20IN3O8/c1-3-36-23-13-17(11-20(27)24(23)37-14-16-5-4-6-19(10-16)29(32)33)12-21-26(31)38-25(28-21)18-7-8-22(30(34)35)15(2)9-18/h4-13H,3,14H2,1-2H3/b21-12-.

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

(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 629.36 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).