(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one

C25H28ClNO4 — CID 19668632

About (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (PubChem CID 19668632) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19668632
• Molecular Formula: C25H28ClNO4
• Molecular Weight: 441.96 g/mol
• Exact Mass: 441.17
• IUPAC Name: (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• SMILES: CCCCOc1c(Cl)cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc1OCC
• InChI: InChI=1S/C25H28ClNO4/c1-5-7-12-30-23-20(26)13-17(15-22(23)29-6-2)14-21-25(28)31-24(27-21)19-10-8-18(9-11-19)16(3)4/h8-11,13-16H,5-7,12H2,1-4H3/b21-14-
• InChIKey: UKFQXDHWWANDHE-STZFKDTASA-N
• XLogP: 6.39
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.96
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (CID 19668632) is (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is CCCCOc1c(Cl)cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc1OCC.

What is the InChIKey of (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?

The InChIKey is UKFQXDHWWANDHE-STZFKDTASA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-5-7-12-30-23-20(26)13-17(15-22(23)29-6-2)14-21-25(28)31-24(27-21)19-10-8-18(9-11-19)16(3)4/h8-11,13-16H,5-7,12H2,1-4H3/b21-14-.

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

(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one has a molecular weight of 441.96 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).