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

C25H18BrClN2O6 — CID 19662439

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

(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19662439) has the molecular formula C25H18BrClN2O6 and a molecular weight of 557.78 g/mol. Its IUPAC name is (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19662439
• Molecular Formula: C25H18BrClN2O6
• Molecular Weight: 557.78 g/mol
• Exact Mass: 556.00
• IUPAC Name: (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)ccc1OCc1cccc(Br)c1
• InChI: InChI=1S/C25H18BrClN2O6/c1-2-33-23-12-15(6-9-22(23)34-14-16-4-3-5-18(26)10-16)11-20-25(30)35-24(28-20)17-7-8-19(27)21(13-17)29(31)32/h3-13H,2,14H2,1H3/b20-11-
• InChIKey: NKARDYIMCTWYAZ-JAIQZWGSSA-N
• XLogP: 6.33
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.78
LogP ≤ 5	6.33
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-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one (CID 19662439) is (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)ccc1OCc1cccc(Br)c1.

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

The InChIKey is NKARDYIMCTWYAZ-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H18BrClN2O6/c1-2-33-23-12-15(6-9-22(23)34-14-16-4-3-5-18(26)10-16)11-20-25(30)35-24(28-20)17-7-8-19(27)21(13-17)29(31)32/h3-13H,2,14H2,1H3/b20-11-.

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

(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 557.78 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19662439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).