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

C20H15Cl2NO3 — CID 19672856

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

(4Z)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19672856) has the molecular formula C20H15Cl2NO3 and a molecular weight of 388.25 g/mol. Its IUPAC name is (4Z)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19672856
• Molecular Formula: C20H15Cl2NO3
• Molecular Weight: 388.25 g/mol
• Exact Mass: 387.04
• IUPAC Name: (4Z)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: C=C(C)COc1ccc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1
• InChI: InChI=1S/C20H15Cl2NO3/c1-12(2)11-25-15-6-3-13(4-7-15)9-18-20(24)26-19(23-18)14-5-8-16(21)17(22)10-14/h3-10H,1,11H2,2H3/b18-9-
• InChIKey: WFEKCJNGSUMGKH-NVMNQCDNSA-N
• XLogP: 5.29
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.25
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 19672856) is (4Z)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one is C=C(C)COc1ccc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1.

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

The InChIKey is WFEKCJNGSUMGKH-NVMNQCDNSA-N. The full InChI is InChI=1S/C20H15Cl2NO3/c1-12(2)11-25-15-6-3-13(4-7-15)9-18-20(24)26-19(23-18)14-5-8-16(21)17(22)10-14/h3-10H,1,11H2,2H3/b18-9-.

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

(4Z)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 388.25 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3,4-dichlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19672856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).