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

C24H17ClN2O5 — CID 19667445

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

(4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19667445) has the molecular formula C24H17ClN2O5 and a molecular weight of 448.86 g/mol. Its IUPAC name is (4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19667445
• Molecular Formula: C24H17ClN2O5
• Molecular Weight: 448.86 g/mol
• Exact Mass: 448.08
• IUPAC Name: (4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: Cc1cc(C2=N/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C(=O)O2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H17ClN2O5/c1-15-11-18(7-10-22(15)27(29)30)23-26-21(24(28)32-23)13-17-3-2-4-20(12-17)31-14-16-5-8-19(25)9-6-16/h2-13H,14H2,1H3/b21-13-
• InChIKey: NWGFKTLUHIHSDI-BKUYFWCQSA-N
• XLogP: 5.48
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.86
LogP ≤ 5	5.48
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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (CID 19667445) is (4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C(=O)O2)ccc1[N+](=O)[O-].

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

The InChIKey is NWGFKTLUHIHSDI-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H17ClN2O5/c1-15-11-18(7-10-22(15)27(29)30)23-26-21(24(28)32-23)13-17-3-2-4-20(12-17)31-14-16-5-8-19(25)9-6-16/h2-13H,14H2,1H3/b21-13-.

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

(4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 448.86 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).