(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

C23H17ClINO5 — CID 19663408

About (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (PubChem CID 19663408) has the molecular formula C23H17ClINO5 and a molecular weight of 549.75 g/mol. Its IUPAC name is (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
• PubChem CID: 19663408
• Molecular Formula: C23H17ClINO5
• Molecular Weight: 549.75 g/mol
• Exact Mass: 548.98
• IUPAC Name: (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(Cl)c1OCc1cccc(I)c1
• InChI: InChI=1S/C23H17ClINO5/c1-2-28-20-12-15(11-18-23(27)31-22(26-18)19-7-4-8-29-19)10-17(24)21(20)30-13-14-5-3-6-16(25)9-14/h3-12H,2,13H2,1H3/b18-11-
• InChIKey: MTVGJZBKFODOOO-WQRHYEAKSA-N
• XLogP: 5.86
• TPSA: 70.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (CID 19663408) is (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(Cl)c1OCc1cccc(I)c1.

What is the InChIKey of (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?

The InChIKey is MTVGJZBKFODOOO-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H17ClINO5/c1-2-28-20-12-15(11-18-23(27)31-22(26-18)19-7-4-8-29-19)10-17(24)21(20)30-13-14-5-3-6-16(25)9-14/h3-12H,2,13H2,1H3/b18-11-.

What are the key properties of (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?

(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one has a molecular weight of 549.75 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 19663408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).