(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one

C22H22ClNO4 — CID 7963889

About (4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one (PubChem CID 7963889) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
• PubChem CID: 7963889
• Molecular Formula: C22H22ClNO4
• Molecular Weight: 399.87 g/mol
• Exact Mass: 399.12
• IUPAC Name: (4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)cc(Cl)c1OC(C)C
• InChI: InChI=1S/C22H22ClNO4/c1-12(2)27-20-17(23)9-15(11-19(20)26-5)10-18-22(25)28-21(24-18)16-7-6-13(3)14(4)8-16/h6-12H,1-5H3/b18-10-
• InChIKey: WAVCAXXFSJBPBK-ZDLGFXPLSA-N
• XLogP: 5.10
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.87
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one (CID 7963889) is (4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)cc(Cl)c1OC(C)C.

What is the InChIKey of (4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?

The InChIKey is WAVCAXXFSJBPBK-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-12(2)27-20-17(23)9-15(11-19(20)26-5)10-18-22(25)28-21(24-18)16-7-6-13(3)14(4)8-16/h6-12H,1-5H3/b18-10-.

What are the key properties of (4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?

(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one has a molecular weight of 399.87 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 7963889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).