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

C24H17Cl2NO3 — CID 19672696

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

(4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19672696) has the molecular formula C24H17Cl2NO3 and a molecular weight of 438.31 g/mol. Its IUPAC name is (4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19672696
• Molecular Formula: C24H17Cl2NO3
• Molecular Weight: 438.31 g/mol
• Exact Mass: 437.06
• IUPAC Name: (4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: Cc1ccc(COc2cccc(/C=C3\N=C(c4ccc(Cl)c(Cl)c4)OC3=O)c2)cc1
• InChI: InChI=1S/C24H17Cl2NO3/c1-15-5-7-16(8-6-15)14-29-19-4-2-3-17(11-19)12-22-24(28)30-23(27-22)18-9-10-20(25)21(26)13-18/h2-13H,14H2,1H3/b22-12-
• InChIKey: LATAIKUUWUBPQI-UUYOSTAYSA-N
• XLogP: 6.23
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.31
LogP ≤ 5	6.23
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-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19672696) is (4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is Cc1ccc(COc2cccc(/C=C3\N=C(c4ccc(Cl)c(Cl)c4)OC3=O)c2)cc1.

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

The InChIKey is LATAIKUUWUBPQI-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H17Cl2NO3/c1-15-5-7-16(8-6-15)14-29-19-4-2-3-17(11-19)12-22-24(28)30-23(27-22)18-9-10-20(25)21(26)13-18/h2-13H,14H2,1H3/b22-12-.

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

(4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 438.31 g/mol, XLogP of 6.23, 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-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19672696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).