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

C26H20Br3NO3 — CID 19668496

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

(4Z)-4-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (PubChem CID 19668496) has the molecular formula C26H20Br3NO3 and a molecular weight of 634.16 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19668496
• Molecular Formula: C26H20Br3NO3
• Molecular Weight: 634.16 g/mol
• Exact Mass: 630.90
• IUPAC Name: (4Z)-4-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• SMILES: CC(C)c1ccc(C2=N/C(=C\c3cc(Br)c(OCc4ccc(Br)cc4)c(Br)c3)C(=O)O2)cc1
• InChI: InChI=1S/C26H20Br3NO3/c1-15(2)18-5-7-19(8-6-18)25-30-23(26(31)33-25)13-17-11-21(28)24(22(29)12-17)32-14-16-3-9-20(27)10-4-16/h3-13,15H,14H2,1-2H3/b23-13-
• InChIKey: FUGMPPWMUGUZME-QRVIBDJDSA-N
• XLogP: 8.02
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.16
LogP ≤ 5	8.02
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-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (CID 19668496) is (4Z)-4-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is CC(C)c1ccc(C2=N/C(=C\c3cc(Br)c(OCc4ccc(Br)cc4)c(Br)c3)C(=O)O2)cc1.

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

The InChIKey is FUGMPPWMUGUZME-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H20Br3NO3/c1-15(2)18-5-7-19(8-6-18)25-30-23(26(31)33-25)13-17-11-21(28)24(22(29)12-17)32-14-16-3-9-20(27)10-4-16/h3-13,15H,14H2,1-2H3/b23-13-.

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

(4Z)-4-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one has a molecular weight of 634.16 g/mol, XLogP of 8.02, 6 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-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).