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

C22H20ClIN2O6 — CID 19662634

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

(4Z)-4-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19662634) has the molecular formula C22H20ClIN2O6 and a molecular weight of 570.77 g/mol. Its IUPAC name is (4Z)-4-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19662634
• Molecular Formula: C22H20ClIN2O6
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.01
• IUPAC Name: (4Z)-4-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(I)c1OC(C)CC
• InChI: InChI=1S/C22H20ClIN2O6/c1-4-12(3)31-20-16(24)8-13(10-19(20)30-5-2)9-17-22(27)32-21(25-17)14-6-7-15(23)18(11-14)26(28)29/h6-12H,4-5H2,1-3H3/b17-9-
• InChIKey: MQKCJZFPMATUOF-MFOYZWKCSA-N
• XLogP: 5.77
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	5.77
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-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one (CID 19662634) is (4Z)-4-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(I)c1OC(C)CC.

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

The InChIKey is MQKCJZFPMATUOF-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H20ClIN2O6/c1-4-12(3)31-20-16(24)8-13(10-19(20)30-5-2)9-17-22(27)32-21(25-17)14-6-7-15(23)18(11-14)26(28)29/h6-12H,4-5H2,1-3H3/b17-9-.

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

(4Z)-4-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 570.77 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19662634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).