(4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one

C27H23ClFNO5 — CID 126015629

About (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one

(4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 126015629) has the molecular formula C27H23ClFNO5 and a molecular weight of 495.93 g/mol. Its IUPAC name is (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
• PubChem CID: 126015629
• Molecular Formula: C27H23ClFNO5
• Molecular Weight: 495.93 g/mol
• Exact Mass: 495.12
• IUPAC Name: (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
• SMILES: CCOc1ccc(C2=N/C(=C/c3ccc(OCc4c(F)cccc4Cl)c(OCC)c3)C(=O)O2)cc1
• InChI: InChI=1S/C27H23ClFNO5/c1-3-32-19-11-9-18(10-12-19)26-30-23(27(31)35-26)14-17-8-13-24(25(15-17)33-4-2)34-16-20-21(28)6-5-7-22(20)29/h5-15H,3-4,16H2,1-2H3/b23-14+
• InChIKey: RMNMWJYWSJVXFD-OEAKJJBVSA-N
• XLogP: 6.20
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.93
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (CID 126015629) is (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C/c3ccc(OCc4c(F)cccc4Cl)c(OCC)c3)C(=O)O2)cc1.

What is the InChIKey of (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?

The InChIKey is RMNMWJYWSJVXFD-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H23ClFNO5/c1-3-32-19-11-9-18(10-12-19)26-30-23(27(31)35-26)14-17-8-13-24(25(15-17)33-4-2)34-16-20-21(28)6-5-7-22(20)29/h5-15H,3-4,16H2,1-2H3/b23-14+.

What are the key properties of (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?

(4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 495.93 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 126015629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).