(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C23H22BrNO4 — CID 19668036

About (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19668036) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19668036
• Molecular Formula: C23H22BrNO4
• Molecular Weight: 456.34 g/mol
• Exact Mass: 455.07
• IUPAC Name: (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
• SMILES: C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1OCC
• InChI: InChI=1S/C23H22BrNO4/c1-5-27-20-12-16(10-18(24)21(20)28-13-14(2)3)11-19-23(26)29-22(25-19)17-9-7-6-8-15(17)4/h6-12H,2,5,13H2,1,3-4H3/b19-11-
• InChIKey: LJNMNOKQDJDODY-ODLFYWEKSA-N
• XLogP: 5.46
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.34
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19668036) is (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc1OCC.

What is the InChIKey of (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

The InChIKey is LJNMNOKQDJDODY-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-5-27-20-12-16(10-18(24)21(20)28-13-14(2)3)11-19-23(26)29-22(25-19)17-9-7-6-8-15(17)4/h6-12H,2,5,13H2,1,3-4H3/b19-11-.

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

(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 456.34 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).