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

C22H21ClN2O6 — CID 19664691

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

(4Z)-4-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19664691) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is (4Z)-4-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19664691
• Molecular Formula: C22H21ClN2O6
• Molecular Weight: 444.87 g/mol
• Exact Mass: 444.11
• IUPAC Name: (4Z)-4-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OC(C)CC
• InChI: InChI=1S/C22H21ClN2O6/c1-4-13(3)30-20-17(23)9-14(11-19(20)29-5-2)10-18-22(26)31-21(24-18)15-7-6-8-16(12-15)25(27)28/h6-13H,4-5H2,1-3H3/b18-10-
• InChIKey: UBGAVDQCLOQIMP-ZDLGFXPLSA-N
• XLogP: 5.17
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.87
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-5-ethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one (CID 19664691) is (4Z)-4-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OC(C)CC.

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

The InChIKey is UBGAVDQCLOQIMP-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-4-13(3)30-20-17(23)9-14(11-19(20)29-5-2)10-18-22(26)31-21(24-18)15-7-6-8-16(12-15)25(27)28/h6-13H,4-5H2,1-3H3/b18-10-.

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

(4Z)-4-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 444.87 g/mol, XLogP of 5.17, 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-chloro-5-ethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19664691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).