(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one

C20H14BrClINO4 — CID 19671089

About (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19671089) has the molecular formula C20H14BrClINO4 and a molecular weight of 574.60 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 19671089
• Molecular Formula: C20H14BrClINO4
• Molecular Weight: 574.60 g/mol
• Exact Mass: 572.88
• IUPAC Name: (4Z)-2-(3-bromo-4-iodophenyl)-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(I)c(Br)c3)OC2=O)cc1OC
• InChI: InChI=1S/C20H14BrClINO4/c1-3-6-27-18-14(22)7-11(9-17(18)26-2)8-16-20(25)28-19(24-16)12-4-5-15(23)13(21)10-12/h3-5,7-10H,1,6H2,2H3/b16-8-
• InChIKey: UDFBVVMPUBFHAM-PXNMLYILSA-N
• XLogP: 5.62
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19671089) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-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(I)c(Br)c3)OC2=O)cc1OC.

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

The InChIKey is UDFBVVMPUBFHAM-PXNMLYILSA-N. The full InChI is InChI=1S/C20H14BrClINO4/c1-3-6-27-18-14(22)7-11(9-17(18)26-2)8-16-20(25)28-19(24-16)12-4-5-15(23)13(21)10-12/h3-5,7-10H,1,6H2,2H3/b16-8-.

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

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 574.60 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).