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

C23H15Cl2NO3 — CID 19672585

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

(4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19672585) has the molecular formula C23H15Cl2NO3 and a molecular weight of 424.28 g/mol. Its IUPAC name is (4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 19672585
• Molecular Formula: C23H15Cl2NO3
• Molecular Weight: 424.28 g/mol
• Exact Mass: 423.04
• IUPAC Name: (4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(Cl)c(Cl)c2)=N/C1=C\c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C23H15Cl2NO3/c24-19-10-9-17(13-20(19)25)22-26-21(23(27)29-22)12-16-7-4-8-18(11-16)28-14-15-5-2-1-3-6-15/h1-13H,14H2/b21-12-
• InChIKey: NRDCFFKBZVWIOG-MTJSOVHGSA-N
• XLogP: 5.92
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.28
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19672585) is (4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)c(Cl)c2)=N/C1=C\c1cccc(OCc2ccccc2)c1.

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

The InChIKey is NRDCFFKBZVWIOG-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H15Cl2NO3/c24-19-10-9-17(13-20(19)25)22-26-21(23(27)29-22)12-16-7-4-8-18(11-16)28-14-15-5-2-1-3-6-15/h1-13H,14H2/b21-12-.

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

(4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 424.28 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19672585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).