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

C24H16ClIN2O6 — CID 19670797

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

(4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (PubChem CID 19670797) has the molecular formula C24H16ClIN2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
• PubChem CID: 19670797
• Molecular Formula: C24H16ClIN2O6
• Molecular Weight: 590.76 g/mol
• Exact Mass: 589.97
• IUPAC Name: (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H16ClIN2O6/c1-32-21-12-15(11-20-24(29)34-23(27-20)16-5-7-17(26)8-6-16)10-19(25)22(21)33-13-14-3-2-4-18(9-14)28(30)31/h2-12H,13H2,1H3/b20-11-
• InChIKey: VTYRMNVLHDMOBP-JAIQZWGSSA-N
• XLogP: 5.78
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	5.78
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-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (CID 19670797) is (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is VTYRMNVLHDMOBP-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H16ClIN2O6/c1-32-21-12-15(11-20-24(29)34-23(27-20)16-5-7-17(26)8-6-16)10-19(25)22(21)33-13-14-3-2-4-18(9-14)28(30)31/h2-12H,13H2,1H3/b20-11-.

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

(4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 590.76 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19670797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).