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

C23H13Br2Cl2NO3 — CID 126092910

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

(4Z)-4-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 126092910) has the molecular formula C23H13Br2Cl2NO3 and a molecular weight of 582.08 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
• PubChem CID: 126092910
• Molecular Formula: C23H13Br2Cl2NO3
• Molecular Weight: 582.08 g/mol
• Exact Mass: 578.86
• IUPAC Name: (4Z)-4-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
• SMILES: O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H13Br2Cl2NO3/c24-16-8-15(9-18-21(28-31-23(18)29)13-4-2-1-3-5-13)22(19(25)10-16)30-12-14-6-7-17(26)11-20(14)27/h1-11H,12H2/b18-9-
• InChIKey: QXFUEBJIXLGAIL-NVMNQCDNSA-N
• XLogP: 7.44
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 126092910) is (4Z)-4-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is QXFUEBJIXLGAIL-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H13Br2Cl2NO3/c24-16-8-15(9-18-21(28-31-23(18)29)13-4-2-1-3-5-13)22(19(25)10-16)30-12-14-6-7-17(26)11-20(14)27/h1-11H,12H2/b18-9-.

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

(4Z)-4-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 582.08 g/mol, XLogP of 7.44, 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-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 126092910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).