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

C21H18BrClN2O6 — CID 19662280

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

(4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19662280) has the molecular formula C21H18BrClN2O6 and a molecular weight of 509.74 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19662280
• Molecular Formula: C21H18BrClN2O6
• Molecular Weight: 509.74 g/mol
• Exact Mass: 508.00
• IUPAC Name: (4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCCOc1c(Br)cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OCC
• InChI: InChI=1S/C21H18BrClN2O6/c1-3-7-30-19-14(22)8-12(10-18(19)29-4-2)9-16-21(26)31-20(24-16)13-5-6-15(23)17(11-13)25(27)28/h5-6,8-11H,3-4,7H2,1-2H3/b16-9-
• InChIKey: WHGWDLQIUIWVDM-SXGWCWSVSA-N
• XLogP: 5.54
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.74
LogP ≤ 5	5.54
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-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one (CID 19662280) is (4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one is CCCOc1c(Br)cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OCC.

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

The InChIKey is WHGWDLQIUIWVDM-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H18BrClN2O6/c1-3-7-30-19-14(22)8-12(10-18(19)29-4-2)9-16-21(26)31-20(24-16)13-5-6-15(23)17(11-13)25(27)28/h5-6,8-11H,3-4,7H2,1-2H3/b16-9-.

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

(4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 509.74 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19662280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).