(4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one

C25H18Br2N2O5 — CID 19667649

About (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19667649) has the molecular formula C25H18Br2N2O5 and a molecular weight of 586.24 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19667649
• Molecular Formula: C25H18Br2N2O5
• Molecular Weight: 586.24 g/mol
• Exact Mass: 583.96
• IUPAC Name: (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: Cc1cc(C2=N/C(=C\c3cc(Br)c(OCCc4ccccc4)c(Br)c3)C(=O)O2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H18Br2N2O5/c1-15-11-18(7-8-22(15)29(31)32)24-28-21(25(30)34-24)14-17-12-19(26)23(20(27)13-17)33-10-9-16-5-3-2-4-6-16/h2-8,11-14H,9-10H2,1H3/b21-14-
• InChIKey: ZVKSBJXSFMXFKI-STZFKDTASA-N
• XLogP: 6.39
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.24
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (CID 19667649) is (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3cc(Br)c(OCCc4ccccc4)c(Br)c3)C(=O)O2)ccc1[N+](=O)[O-].

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

The InChIKey is ZVKSBJXSFMXFKI-STZFKDTASA-N. The full InChI is InChI=1S/C25H18Br2N2O5/c1-15-11-18(7-8-22(15)29(31)32)24-28-21(25(30)34-24)14-17-12-19(26)23(20(27)13-17)33-10-9-16-5-3-2-4-6-16/h2-8,11-14H,9-10H2,1H3/b21-14-.

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

(4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 586.24 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).