(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

C22H13ClN2O4 — CID 19665294

About (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (PubChem CID 19665294) has the molecular formula C22H13ClN2O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19665294
• Molecular Formula: C22H13ClN2O4
• Molecular Weight: 404.81 g/mol
• Exact Mass: 404.06
• IUPAC Name: (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(-c3ccccc3)cc2)=N/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H13ClN2O4/c23-18-11-6-14(13-20(18)25(27)28)12-19-22(26)29-21(24-19)17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-13H/b19-12-
• InChIKey: HBRONYLUGCDLDN-UNOMPAQXSA-N
• XLogP: 5.26
• TPSA: 81.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.81
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (CID 19665294) is (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(-c3ccccc3)cc2)=N/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1.

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

The InChIKey is HBRONYLUGCDLDN-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H13ClN2O4/c23-18-11-6-14(13-20(18)25(27)28)12-19-22(26)29-21(24-19)17-9-7-16(8-10-17)15-4-2-1-3-5-15/h1-13H/b19-12-.

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

(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one has a molecular weight of 404.81 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).