(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

C31H23IN2O6 — CID 19665605

About (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (PubChem CID 19665605) has the molecular formula C31H23IN2O6 and a molecular weight of 646.44 g/mol. Its IUPAC name is (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19665605
• Molecular Formula: C31H23IN2O6
• Molecular Weight: 646.44 g/mol
• Exact Mass: 646.06
• IUPAC Name: (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H23IN2O6/c1-2-38-28-18-21(16-26(32)29(28)39-19-20-7-6-10-25(15-20)34(36)37)17-27-31(35)40-30(33-27)24-13-11-23(12-14-24)22-8-4-3-5-9-22/h3-18H,2,19H2,1H3/b27-17-
• InChIKey: LUUCHRAOPYRFLK-PKAZHMFMSA-N
• XLogP: 7.19
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.44
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (CID 19665605) is (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is LUUCHRAOPYRFLK-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H23IN2O6/c1-2-38-28-18-21(16-26(32)29(28)39-19-20-7-6-10-25(15-20)34(36)37)17-27-31(35)40-30(33-27)24-13-11-23(12-14-24)22-8-4-3-5-9-22/h3-18H,2,19H2,1H3/b27-17-.

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

(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one has a molecular weight of 646.44 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).