(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one

C19H14Br2N2O5 — CID 19666764

About (4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19666764) has the molecular formula C19H14Br2N2O5 and a molecular weight of 510.14 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19666764
• Molecular Formula: C19H14Br2N2O5
• Molecular Weight: 510.14 g/mol
• Exact Mass: 507.93
• IUPAC Name: (4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1c(Br)cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc1Br
• InChI: InChI=1S/C19H14Br2N2O5/c1-3-27-17-13(20)7-11(8-14(17)21)9-15-19(24)28-18(22-15)12-5-4-6-16(10(12)2)23(25)26/h4-9H,3H2,1-2H3/b15-9-
• InChIKey: ILVKKPKCGHYHER-DHDCSXOGSA-N
• XLogP: 5.17
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.14
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19666764) is (4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is CCOc1c(Br)cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc1Br.

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

The InChIKey is ILVKKPKCGHYHER-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H14Br2N2O5/c1-3-27-17-13(20)7-11(8-14(17)21)9-15-19(24)28-18(22-15)12-5-4-6-16(10(12)2)23(25)26/h4-9H,3H2,1-2H3/b15-9-.

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

(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 510.14 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19666764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).