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

C25H18ClIN2O6 — CID 19674254

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

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19674254) has the molecular formula C25H18ClIN2O6 and a molecular weight of 604.78 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19674254
• Molecular Formula: C25H18ClIN2O6
• Molecular Weight: 604.78 g/mol
• Exact Mass: 603.99
• IUPAC Name: (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)ccc1OCc1ccc(I)cc1
• InChI: InChI=1S/C25H18ClIN2O6/c1-2-33-23-12-16(5-10-22(23)34-14-15-3-6-17(27)7-4-15)11-21-25(30)35-24(28-21)19-9-8-18(29(31)32)13-20(19)26/h3-13H,2,14H2,1H3/b21-11-
• InChIKey: WCYYCHHQDWXKOH-NHDPSOOVSA-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)-2-(2-chloro-4-nitrophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19674254) is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)ccc1OCc1ccc(I)cc1.

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

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

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

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-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)-2-(2-chloro-4-nitrophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19674254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).