(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one

C27H24N2O4 — CID 139254286

About (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one

(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one (PubChem CID 139254286) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one
• PubChem CID: 139254286
• Molecular Formula: C27H24N2O4
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.17
• IUPAC Name: (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one
• SMILES: O=C1ON=C(c2ccc(-c3ccccn3)cc2)/C1=C/c1ccc(OCC2CCCCO2)cc1
• InChI: InChI=1S/C27H24N2O4/c30-27-24(17-19-7-13-22(14-8-19)32-18-23-5-2-4-16-31-23)26(29-33-27)21-11-9-20(10-12-21)25-6-1-3-15-28-25/h1,3,6-15,17,23H,2,4-5,16,18H2/b24-17-
• InChIKey: JIOBPLQGXDOIQY-ULJHMMPZSA-N
• XLogP: 5.04
• TPSA: 70.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one (CID 139254286) is (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one is O=C1ON=C(c2ccc(-c3ccccn3)cc2)/C1=C/c1ccc(OCC2CCCCO2)cc1.

What is the InChIKey of (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one?

The InChIKey is JIOBPLQGXDOIQY-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H24N2O4/c30-27-24(17-19-7-13-22(14-8-19)32-18-23-5-2-4-16-31-23)26(29-33-27)21-11-9-20(10-12-21)25-6-1-3-15-28-25/h1,3,6-15,17,23H,2,4-5,16,18H2/b24-17-.

What are the key properties of (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one?

(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one has a molecular weight of 440.50 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 139254286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).