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

C19H12Br2N2O5 — CID 19664826

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

(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19664826) has the molecular formula C19H12Br2N2O5 and a molecular weight of 508.12 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19664826
• Molecular Formula: C19H12Br2N2O5
• Molecular Weight: 508.12 g/mol
• Exact Mass: 505.91
• IUPAC Name: (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: C=CCOc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1Br
• InChI: InChI=1S/C19H12Br2N2O5/c1-2-7-27-17-14(20)8-11(9-15(17)21)10-16-19(24)28-18(22-16)12-3-5-13(6-4-12)23(25)26/h2-6,8-10H,1,7H2/b16-10-
• InChIKey: VQZAKYWQUXDFDG-YBEGLDIGSA-N
• XLogP: 5.03
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.12
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 19664826) is (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is C=CCOc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1Br.

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

The InChIKey is VQZAKYWQUXDFDG-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H12Br2N2O5/c1-2-7-27-17-14(20)8-11(9-15(17)21)10-16-19(24)28-18(22-16)12-3-5-13(6-4-12)23(25)26/h2-6,8-10H,1,7H2/b16-10-.

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

(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 508.12 g/mol, XLogP of 5.03, 6 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-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19664826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).