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

C26H21ClN2O6 — CID 19665145

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

(4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19665145) 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-(2-phenylethoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19665145
• Molecular Formula: C26H21ClN2O6
• Molecular Weight: 492.92 g/mol
• Exact Mass: 492.11
• IUPAC Name: (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(Cl)c1OCCc1ccccc1
• InChI: InChI=1S/C26H21ClN2O6/c1-2-33-23-16-18(14-21(27)24(23)34-13-12-17-6-4-3-5-7-17)15-22-26(30)35-25(28-22)19-8-10-20(11-9-19)29(31)32/h3-11,14-16H,2,12-13H2,1H3/b22-15-
• InChIKey: LMZUGXRGNGIEBN-JCMHNJIXSA-N
• XLogP: 5.61
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.92
LogP ≤ 5	5.61
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-(2-phenylethoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 19665145) is (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc(Cl)c1OCCc1ccccc1.

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

The InChIKey is LMZUGXRGNGIEBN-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c1-2-33-23-16-18(14-21(27)24(23)34-13-12-17-6-4-3-5-7-17)15-22-26(30)35-25(28-22)19-8-10-20(11-9-19)29(31)32/h3-11,14-16H,2,12-13H2,1H3/b22-15-.

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

(4Z)-4-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 492.92 g/mol, XLogP of 5.61, 9 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-(2-phenylethoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).