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

C22H21ClN2O6 — CID 19665112

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

(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19665112) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19665112
• Molecular Formula: C22H21ClN2O6
• Molecular Weight: 444.87 g/mol
• Exact Mass: 444.11
• IUPAC Name: (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCCCOc1c(Cl)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1OCC
• InChI: InChI=1S/C22H21ClN2O6/c1-3-5-10-30-20-17(23)11-14(13-19(20)29-4-2)12-18-22(26)31-21(24-18)15-6-8-16(9-7-15)25(27)28/h6-9,11-13H,3-5,10H2,1-2H3/b18-12-
• InChIKey: HOLLKAOIRXXDKL-PDGQHHTCSA-N
• XLogP: 5.17
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• 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': 'Aliphatic_long_chain', '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-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 19665112) is (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is CCCCOc1c(Cl)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1OCC.

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

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

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

(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 444.87 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).