(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one

C19H13Br2Cl2NO3 — CID 19670036

About (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 19670036) has the molecular formula C19H13Br2Cl2NO3 and a molecular weight of 534.03 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
• PubChem CID: 19670036
• Molecular Formula: C19H13Br2Cl2NO3
• Molecular Weight: 534.03 g/mol
• Exact Mass: 530.86
• IUPAC Name: (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
• SMILES: CCCOc1c(Br)cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1Br
• InChI: InChI=1S/C19H13Br2Cl2NO3/c1-2-5-26-17-13(20)6-10(7-14(17)21)8-16-19(25)27-18(24-16)12-4-3-11(22)9-15(12)23/h3-4,6-9H,2,5H2,1H3/b16-8-
• InChIKey: REAKHJGTKUNMRP-PXNMLYILSA-N
• XLogP: 6.65
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.03
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (CID 19670036) is (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is CCCOc1c(Br)cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1Br.

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

The InChIKey is REAKHJGTKUNMRP-PXNMLYILSA-N. The full InChI is InChI=1S/C19H13Br2Cl2NO3/c1-2-5-26-17-13(20)6-10(7-14(17)21)8-16-19(25)27-18(24-16)12-4-3-11(22)9-15(12)23/h3-4,6-9H,2,5H2,1H3/b16-8-.

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

(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 534.03 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19670036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).