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

C23H15BrClNO3 — CID 19664161

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

(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one (PubChem CID 19664161) has the molecular formula C23H15BrClNO3 and a molecular weight of 468.73 g/mol. Its IUPAC name is (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
• PubChem CID: 19664161
• Molecular Formula: C23H15BrClNO3
• Molecular Weight: 468.73 g/mol
• Exact Mass: 466.99
• IUPAC Name: (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccc(OCc2cccc(Br)c2)cc1
• InChI: InChI=1S/C23H15BrClNO3/c24-17-5-3-4-16(12-17)14-28-18-10-8-15(9-11-18)13-21-23(27)29-22(26-21)19-6-1-2-7-20(19)25/h1-13H,14H2/b21-13-
• InChIKey: VQHYAWKTTAMHKA-BKUYFWCQSA-N
• XLogP: 6.03
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.73
LogP ≤ 5	6.03
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-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one (CID 19664161) is (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccc(OCc2cccc(Br)c2)cc1.

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

The InChIKey is VQHYAWKTTAMHKA-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H15BrClNO3/c24-17-5-3-4-16(12-17)14-28-18-10-8-15(9-11-18)13-21-23(27)29-22(26-21)19-6-1-2-7-20(19)25/h1-13H,14H2/b21-13-.

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

(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one has a molecular weight of 468.73 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19664161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).