(4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one

C20H15BrClNO4 — CID 2203769

About (4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2203769) has the molecular formula C20H15BrClNO4 and a molecular weight of 448.70 g/mol. Its IUPAC name is (4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 2203769
• Molecular Formula: C20H15BrClNO4
• Molecular Weight: 448.70 g/mol
• Exact Mass: 446.99
• IUPAC Name: (4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: C=CCOc1c(Cl)cc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)cc1OC
• InChI: InChI=1S/C20H15BrClNO4/c1-3-8-26-18-15(22)9-12(11-17(18)25-2)10-16-20(24)27-19(23-16)13-4-6-14(21)7-5-13/h3-7,9-11H,1,8H2,2H3/b16-10+
• InChIKey: CNTMCKKRZSCLTI-MHWRWJLKSA-N
• XLogP: 5.02
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.70
LogP ≤ 5	5.02
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 (4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 2203769) is (4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is C=CCOc1c(Cl)cc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)cc1OC.

What is the InChIKey of (4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?

The InChIKey is CNTMCKKRZSCLTI-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H15BrClNO4/c1-3-8-26-18-15(22)9-12(11-17(18)25-2)10-16-20(24)27-19(23-16)13-4-6-14(21)7-5-13/h3-7,9-11H,1,8H2,2H3/b16-10+.

What are the key properties of (4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?

(4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 448.70 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-(4-bromophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2203769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).