(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one

C26H21ClN2O6 — CID 19666777

About (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19666777) has the molecular formula C26H21ClN2O6 and a molecular weight of 492.92 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19666777
• Molecular Formula: C26H21ClN2O6
• Molecular Weight: 492.92 g/mol
• Exact Mass: 492.11
• IUPAC Name: (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C26H21ClN2O6/c1-3-33-23-14-18(12-20(27)24(23)34-15-17-8-5-4-6-9-17)13-21-26(30)35-25(28-21)19-10-7-11-22(16(19)2)29(31)32/h4-14H,3,15H2,1-2H3/b21-13-
• InChIKey: KHJUQAIQOWIEHC-BKUYFWCQSA-N
• XLogP: 5.88
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.92
LogP ≤ 5	5.88
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-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19666777) is (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc(Cl)c1OCc1ccccc1.

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

The InChIKey is KHJUQAIQOWIEHC-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c1-3-33-23-14-18(12-20(27)24(23)34-15-17-8-5-4-6-9-17)13-21-26(30)35-25(28-21)19-10-7-11-22(16(19)2)29(31)32/h4-14H,3,15H2,1-2H3/b21-13-.

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

(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 492.92 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19666777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).