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

C28H19N3O5 — CID 139254268

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

(4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one (PubChem CID 139254268) has the molecular formula C28H19N3O5 and a molecular weight of 477.48 g/mol. Its IUPAC name is (4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one
• PubChem CID: 139254268
• Molecular Formula: C28H19N3O5
• Molecular Weight: 477.48 g/mol
• Exact Mass: 477.13
• IUPAC Name: (4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one
• SMILES: O=C1ON=C(c2ccc(-c3ccccn3)cc2)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C28H19N3O5/c32-28-25(27(30-36-28)22-10-8-21(9-11-22)26-3-1-2-16-29-26)17-19-6-14-24(15-7-19)35-18-20-4-12-23(13-5-20)31(33)34/h1-17H,18H2/b25-17-
• InChIKey: ITKRXQTZTODFQT-UQQQWYQISA-N
• XLogP: 5.58
• TPSA: 103.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one (CID 139254268) is (4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one is O=C1ON=C(c2ccc(-c3ccccn3)cc2)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is ITKRXQTZTODFQT-UQQQWYQISA-N. The full InChI is InChI=1S/C28H19N3O5/c32-28-25(27(30-36-28)22-10-8-21(9-11-22)26-3-1-2-16-29-26)17-19-6-14-24(15-7-19)35-18-20-4-12-23(13-5-20)31(33)34/h1-17H,18H2/b25-17-.

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

(4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one has a molecular weight of 477.48 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 139254268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).