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

C22H21BrN2O6 — CID 19667320

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

(4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19667320) has the molecular formula C22H21BrN2O6 and a molecular weight of 489.32 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19667320
• Molecular Formula: C22H21BrN2O6
• Molecular Weight: 489.32 g/mol
• Exact Mass: 488.06
• IUPAC Name: (4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCCOc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc1OCC
• InChI: InChI=1S/C22H21BrN2O6/c1-4-8-30-20-16(23)10-14(12-19(20)29-5-2)11-17-22(26)31-21(24-17)15-6-7-18(25(27)28)13(3)9-15/h6-7,9-12H,4-5,8H2,1-3H3/b17-11-
• InChIKey: AMAMXPQMHXSORE-BOPFTXTBSA-N
• XLogP: 5.20
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.32
LogP ≤ 5	5.20
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-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (CID 19667320) is (4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

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

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

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

The InChIKey is AMAMXPQMHXSORE-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H21BrN2O6/c1-4-8-30-20-16(23)10-14(12-19(20)29-5-2)11-17-22(26)31-21(24-17)15-6-7-18(25(27)28)13(3)9-15/h6-7,9-12H,4-5,8H2,1-3H3/b17-11-.

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

(4Z)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 489.32 g/mol, XLogP of 5.20, 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-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).