(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one

C25H18BrClN2O6 — CID 19674115

About (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19674115) has the molecular formula C25H18BrClN2O6 and a molecular weight of 557.78 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19674115
• Molecular Formula: C25H18BrClN2O6
• Molecular Weight: 557.78 g/mol
• Exact Mass: 556.00
• IUPAC Name: (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc(Br)c1OCc1ccccc1C
• InChI: InChI=1S/C25H18BrClN2O6/c1-14-5-3-4-6-16(14)13-34-23-19(26)9-15(11-22(23)33-2)10-21-25(30)35-24(28-21)18-8-7-17(29(31)32)12-20(18)27/h3-12H,13H2,1-2H3/b21-10-
• InChIKey: RERXRJMGDRNOJE-FBHDLOMBSA-N
• XLogP: 6.25
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.78
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (CID 19674115) is (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc(Br)c1OCc1ccccc1C.

What is the InChIKey of (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?

The InChIKey is RERXRJMGDRNOJE-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H18BrClN2O6/c1-14-5-3-4-6-16(14)13-34-23-19(26)9-15(11-22(23)33-2)10-21-25(30)35-24(28-21)18-8-7-17(29(31)32)12-20(18)27/h3-12H,13H2,1-2H3/b21-10-.

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

(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 557.78 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19674115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).