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

C27H24ClNO4 — CID 126010658

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

(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 126010658) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 126010658
• Molecular Formula: C27H24ClNO4
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.14
• IUPAC Name: (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)C(=O)O2)cc1
• InChI: InChI=1S/C27H24ClNO4/c1-2-3-16-31-23-14-8-21(9-15-23)26-29-25(27(30)33-26)17-19-6-12-24(13-7-19)32-18-20-4-10-22(28)11-5-20/h4-15,17H,2-3,16,18H2,1H3/b25-17-
• InChIKey: NSSBHHYMOCKMLG-UQQQWYQISA-N
• XLogP: 6.44
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	6.44
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)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 126010658) is (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)C(=O)O2)cc1.

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

The InChIKey is NSSBHHYMOCKMLG-UQQQWYQISA-N. The full InChI is InChI=1S/C27H24ClNO4/c1-2-3-16-31-23-14-8-21(9-15-23)26-29-25(27(30)33-26)17-19-6-12-24(13-7-19)32-18-20-4-10-22(28)11-5-20/h4-15,17H,2-3,16,18H2,1H3/b25-17-.

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

(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 461.95 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 126010658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).