(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one

C19H15ClN2O6 — CID 1353656

About (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 1353656) has the molecular formula C19H15ClN2O6 and a molecular weight of 402.79 g/mol. Its IUPAC name is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 1353656
• Molecular Formula: C19H15ClN2O6
• Molecular Weight: 402.79 g/mol
• Exact Mass: 402.06
• IUPAC Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: CCOc1ccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OC
• InChI: InChI=1S/C19H15ClN2O6/c1-3-27-16-7-4-11(9-17(16)26-2)8-14-19(23)28-18(21-14)12-5-6-13(20)15(10-12)22(24)25/h4-10H,3H2,1-2H3/b14-8-
• InChIKey: TWBGPVQNQSXDEN-ZSOIEALJSA-N
• XLogP: 4.00
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.79
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 1353656) is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OC.

What is the InChIKey of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?

The InChIKey is TWBGPVQNQSXDEN-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H15ClN2O6/c1-3-27-16-7-4-11(9-17(16)26-2)8-14-19(23)28-18(21-14)12-5-6-13(20)15(10-12)22(24)25/h4-10H,3H2,1-2H3/b14-8-.

What are the key properties of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 402.79 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1353656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).