(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione

C19H15I2N3O5 — CID 126235263

About (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione

(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione (PubChem CID 126235263) has the molecular formula C19H15I2N3O5 and a molecular weight of 619.15 g/mol. Its IUPAC name is (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
• PubChem CID: 126235263
• Molecular Formula: C19H15I2N3O5
• Molecular Weight: 619.15 g/mol
• Exact Mass: 618.91
• IUPAC Name: (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
• SMILES: CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O
• InChI: InChI=1S/C19H15I2N3O5/c1-2-23-18(25)16(22-19(23)26)9-12-7-14(20)17(15(21)8-12)29-10-11-4-3-5-13(6-11)24(27)28/h3-9H,2,10H2,1H3,(H,22,26)/b16-9+
• InChIKey: JGWKXGHTFKGQIH-CXUHLZMHSA-N
• XLogP: 4.30
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.15
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione (CID 126235263) is (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione is CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O.

What is the InChIKey of (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione?

The InChIKey is JGWKXGHTFKGQIH-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15I2N3O5/c1-2-23-18(25)16(22-19(23)26)9-12-7-14(20)17(15(21)8-12)29-10-11-4-3-5-13(6-11)24(27)28/h3-9H,2,10H2,1H3,(H,22,26)/b16-9+.

What are the key properties of (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione?

(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione has a molecular weight of 619.15 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 126235263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).