(4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one

C22H11Cl2N3O7 — CID 19670005

About (4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19670005) has the molecular formula C22H11Cl2N3O7 and a molecular weight of 500.25 g/mol. Its IUPAC name is (4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19670005
• Molecular Formula: C22H11Cl2N3O7
• Molecular Weight: 500.25 g/mol
• Exact Mass: 499.00
• IUPAC Name: (4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C22H11Cl2N3O7/c23-13-4-6-16(17(24)10-13)21-25-18(22(28)34-21)9-12-2-1-3-15(8-12)33-20-7-5-14(26(29)30)11-19(20)27(31)32/h1-11H/b18-9-
• InChIKey: NQHYNUXHPFIMFW-NVMNQCDNSA-N
• XLogP: 5.95
• TPSA: 134.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.25
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 19670005) is (4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.

What is the InChIKey of (4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is NQHYNUXHPFIMFW-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H11Cl2N3O7/c23-13-4-6-16(17(24)10-13)21-25-18(22(28)34-21)9-12-2-1-3-15(8-12)33-20-7-5-14(26(29)30)11-19(20)27(31)32/h1-11H/b18-9-.

What are the key properties of (4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

(4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 500.25 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2,4-dichlorophenyl)-4-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19670005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).