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

C26H20ClN3O8 — CID 19673355

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

(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19673355) has the molecular formula C26H20ClN3O8 and a molecular weight of 537.91 g/mol. Its IUPAC name is (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19673355
• Molecular Formula: C26H20ClN3O8
• Molecular Weight: 537.91 g/mol
• Exact Mass: 537.09
• IUPAC Name: (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H20ClN3O8/c1-3-36-23-12-17(10-20(27)24(23)37-14-16-5-4-6-19(9-16)29(32)33)11-21-26(31)38-25(28-21)18-8-7-15(2)22(13-18)30(34)35/h4-13H,3,14H2,1-2H3/b21-11-
• InChIKey: YAURYELYENDRNI-NHDPSOOVSA-N
• XLogP: 5.79
• TPSA: 143.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.91
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19673355) is (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is YAURYELYENDRNI-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H20ClN3O8/c1-3-36-23-12-17(10-20(27)24(23)37-14-16-5-4-6-19(9-16)29(32)33)11-21-26(31)38-25(28-21)18-8-7-15(2)22(13-18)30(34)35/h4-13H,3,14H2,1-2H3/b21-11-.

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

(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 537.91 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19673355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).