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

C25H17ClIN3O8 — CID 19662536

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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19662536) has the molecular formula C25H17ClIN3O8 and a molecular weight of 649.78 g/mol. Its IUPAC name is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19662536
• Molecular Formula: C25H17ClIN3O8
• Molecular Weight: 649.78 g/mol
• Exact Mass: 648.97
• IUPAC Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H17ClIN3O8/c1-2-36-22-11-15(9-19(27)23(22)37-13-14-4-3-5-17(8-14)29(32)33)10-20-25(31)38-24(28-20)16-6-7-18(26)21(12-16)30(34)35/h3-12H,2,13H2,1H3/b20-10-
• InChIKey: QJPFDHYZJNVZAW-JMIUGGIZSA-N
• XLogP: 6.08
• 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	649.78
LogP ≤ 5	6.08
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)-2-(4-chloro-3-nitrophenyl)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19662536) is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

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

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

The InChIKey is QJPFDHYZJNVZAW-JMIUGGIZSA-N. The full InChI is InChI=1S/C25H17ClIN3O8/c1-2-36-22-11-15(9-19(27)23(22)37-13-14-4-3-5-17(8-14)29(32)33)10-20-25(31)38-24(28-20)16-6-7-18(26)21(12-16)30(34)35/h3-12H,2,13H2,1H3/b20-10-.

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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 649.78 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19662536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).