(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

C20H14Br2N2O5 — CID 19665053

About (4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19665053) has the molecular formula C20H14Br2N2O5 and a molecular weight of 522.15 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19665053
• Molecular Formula: C20H14Br2N2O5
• Molecular Weight: 522.15 g/mol
• Exact Mass: 519.93
• IUPAC Name: (4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1Br
• InChI: InChI=1S/C20H14Br2N2O5/c1-11(2)10-28-18-15(21)7-12(8-16(18)22)9-17-20(25)29-19(23-17)13-3-5-14(6-4-13)24(26)27/h3-9H,1,10H2,2H3/b17-9-
• InChIKey: JKODIZQEPYZIRW-MFOYZWKCSA-N
• XLogP: 5.42
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.15
LogP ≤ 5	5.42
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-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 19665053) is (4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is C=C(C)COc1c(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-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?

The InChIKey is JKODIZQEPYZIRW-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H14Br2N2O5/c1-11(2)10-28-18-15(21)7-12(8-16(18)22)9-17-20(25)29-19(23-17)13-3-5-14(6-4-13)24(26)27/h3-9H,1,10H2,2H3/b17-9-.

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

(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 522.15 g/mol, XLogP of 5.42, 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-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).