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

C23H14ClIN2O5 — CID 19674262

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

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19674262) has the molecular formula C23H14ClIN2O5 and a molecular weight of 560.73 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19674262
• Molecular Formula: C23H14ClIN2O5
• Molecular Weight: 560.73 g/mol
• Exact Mass: 559.96
• IUPAC Name: (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1ccc(OCc2cccc(I)c2)cc1
• InChI: InChI=1S/C23H14ClIN2O5/c24-20-12-17(27(29)30)6-9-19(20)22-26-21(23(28)32-22)11-14-4-7-18(8-5-14)31-13-15-2-1-3-16(25)10-15/h1-12H,13H2/b21-11-
• InChIKey: KNBYIHIUDYPAFB-NHDPSOOVSA-N
• XLogP: 5.78
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	5.78
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)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19674262) is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1ccc(OCc2cccc(I)c2)cc1.

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

The InChIKey is KNBYIHIUDYPAFB-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H14ClIN2O5/c24-20-12-17(27(29)30)6-9-19(20)22-26-21(23(28)32-22)11-14-4-7-18(8-5-14)31-13-15-2-1-3-16(25)10-15/h1-12H,13H2/b21-11-.

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

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 560.73 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19674262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).