4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

C25H24IN3O6 — CID 124537205

About 4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 124537205) has the molecular formula C25H24IN3O6 and a molecular weight of 589.39 g/mol. Its IUPAC name is 4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 124537205
• Molecular Formula: C25H24IN3O6
• Molecular Weight: 589.39 g/mol
• Exact Mass: 589.07
• IUPAC Name: 4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: CCOc1ccc(C(=O)N/N=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1
• InChI: InChI=1S/C25H24IN3O6/c1-3-33-21-11-7-19(8-12-21)25(30)28-27-15-18-13-22(26)24(23(14-18)34-4-2)35-16-17-5-9-20(10-6-17)29(31)32/h5-15H,3-4,16H2,1-2H3,(H,28,30)/b27-15-
• InChIKey: OWXRLKIWLNESRT-DICXZTSXSA-N
• XLogP: 5.34
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.39
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 124537205) is 4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is CCOc1ccc(C(=O)N/N=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1.

What is the InChIKey of 4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The InChIKey is OWXRLKIWLNESRT-DICXZTSXSA-N. The full InChI is InChI=1S/C25H24IN3O6/c1-3-33-21-11-7-19(8-12-21)25(30)28-27-15-18-13-22(26)24(23(14-18)34-4-2)35-16-17-5-9-20(10-6-17)29(31)32/h5-15H,3-4,16H2,1-2H3,(H,28,30)/b27-15-.

What are the key properties of 4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 589.39 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 124537205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).