4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C23H17ClN2O6S — CID 71833426

About 4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 71833426) has the molecular formula C23H17ClN2O6S and a molecular weight of 484.92 g/mol. Its IUPAC name is 4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
• PubChem CID: 71833426
• Molecular Formula: C23H17ClN2O6S
• Molecular Weight: 484.92 g/mol
• Exact Mass: 484.05
• IUPAC Name: 4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
• SMILES: CCOc1cc(C=C2N=C(c3cccs3)OC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H17ClN2O6S/c1-2-30-19-12-15(11-18-23(27)32-22(25-18)20-7-4-8-33-20)10-17(24)21(19)31-13-14-5-3-6-16(9-14)26(28)29/h3-12H,2,13H2,1H3
• InChIKey: QNCNBHGULSXKBW-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 100.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.92
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?

The IUPAC name of 4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 71833426) is 4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

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

The canonical SMILES for 4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is CCOc1cc(C=C2N=C(c3cccs3)OC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is QNCNBHGULSXKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O6S/c1-2-30-19-12-15(11-18-23(27)32-22(25-18)20-7-4-8-33-20)10-17(24)21(19)31-13-14-5-3-6-16(9-14)26(28)29/h3-12H,2,13H2,1H3.

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

4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 484.92 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 71833426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).