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

C24H17IN2O6 — CID 19670957

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

(4Z)-2-(4-iodophenyl)-4-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19670957) has the molecular formula C24H17IN2O6 and a molecular weight of 556.31 g/mol. Its IUPAC name is (4Z)-2-(4-iodophenyl)-4-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-iodophenyl)-4-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19670957
• Molecular Formula: C24H17IN2O6
• Molecular Weight: 556.31 g/mol
• Exact Mass: 556.01
• IUPAC Name: (4Z)-2-(4-iodophenyl)-4-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: COc1cccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H17IN2O6/c1-31-21-7-3-5-17(22(21)32-14-15-4-2-6-19(12-15)27(29)30)13-20-24(28)33-23(26-20)16-8-10-18(25)11-9-16/h2-13H,14H2,1H3/b20-13-
• InChIKey: OVWFCLYTGKDFBV-MOSHPQCFSA-N
• XLogP: 5.13
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.31
LogP ≤ 5	5.13
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-(4-iodophenyl)-4-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-iodophenyl)-4-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19670957) is (4Z)-2-(4-iodophenyl)-4-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(4-iodophenyl)-4-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is COc1cccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is OVWFCLYTGKDFBV-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H17IN2O6/c1-31-21-7-3-5-17(22(21)32-14-15-4-2-6-19(12-15)27(29)30)13-20-24(28)33-23(26-20)16-8-10-18(25)11-9-16/h2-13H,14H2,1H3/b20-13-.

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

(4Z)-2-(4-iodophenyl)-4-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 556.31 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-iodophenyl)-4-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19670957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).