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

C25H19BrN2O6 — CID 126089017

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

(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 126089017) has the molecular formula C25H19BrN2O6 and a molecular weight of 523.34 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
• PubChem CID: 126089017
• Molecular Formula: C25H19BrN2O6
• Molecular Weight: 523.34 g/mol
• Exact Mass: 522.04
• IUPAC Name: (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H19BrN2O6/c1-2-32-22-14-17(12-20-23(27-34-25(20)29)18-6-4-3-5-7-18)13-21(26)24(22)33-15-16-8-10-19(11-9-16)28(30)31/h3-14H,2,15H2,1H3/b20-12-
• InChIKey: MRXYRRKVRLBBMR-NDENLUEZSA-N
• XLogP: 5.68
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.34
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 126089017) is (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is MRXYRRKVRLBBMR-NDENLUEZSA-N. The full InChI is InChI=1S/C25H19BrN2O6/c1-2-32-22-14-17(12-20-23(27-34-25(20)29)18-6-4-3-5-7-18)13-21(26)24(22)33-15-16-8-10-19(11-9-16)28(30)31/h3-14H,2,15H2,1H3/b20-12-.

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

(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 523.34 g/mol, XLogP of 5.68, 8 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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 126089017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).