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

C23H14BrCl2NO3 — CID 19672805

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

(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 19672805) has the molecular formula C23H14BrCl2NO3 and a molecular weight of 503.18 g/mol. Its IUPAC name is (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
• PubChem CID: 19672805
• Molecular Formula: C23H14BrCl2NO3
• Molecular Weight: 503.18 g/mol
• Exact Mass: 500.95
• IUPAC Name: (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(Cl)c(Cl)c2)=N/C1=C\c1cccc(OCc2ccccc2Br)c1
• InChI: InChI=1S/C23H14BrCl2NO3/c24-18-7-2-1-5-16(18)13-29-17-6-3-4-14(10-17)11-21-23(28)30-22(27-21)15-8-9-19(25)20(26)12-15/h1-12H,13H2/b21-11-
• InChIKey: YXXOVKWBEQCWGF-NHDPSOOVSA-N
• XLogP: 6.68
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.18
LogP ≤ 5	6.68
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-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one (CID 19672805) is (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)c(Cl)c2)=N/C1=C\c1cccc(OCc2ccccc2Br)c1.

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

The InChIKey is YXXOVKWBEQCWGF-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H14BrCl2NO3/c24-18-7-2-1-5-16(18)13-29-17-6-3-4-14(10-17)11-21-23(28)30-22(27-21)15-8-9-19(25)20(26)12-15/h1-12H,13H2/b21-11-.

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

(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 503.18 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19672805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).