N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide

C26H27FN2O4 — CID 92659154

About N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide

N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide (PubChem CID 92659154) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
• PubChem CID: 92659154
• Molecular Formula: C26H27FN2O4
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.20
• IUPAC Name: N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
• SMILES: CCCOc1ccc(C(=O)N/N=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)cc1
• InChI: InChI=1S/C26H27FN2O4/c1-3-15-32-23-12-8-21(9-13-23)26(30)29-28-17-20-7-14-24(25(16-20)31-4-2)33-18-19-5-10-22(27)11-6-19/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,29,30)/b28-17-
• InChIKey: IKTDMKYSUAMDLB-QRQIAZFYSA-N
• XLogP: 5.36
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?

The IUPAC name of N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide (CID 92659154) is N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide.

What is the SMILES notation for N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?

The canonical SMILES for N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)cc1.

What is the InChIKey of N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?

The InChIKey is IKTDMKYSUAMDLB-QRQIAZFYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-3-15-32-23-12-8-21(9-13-23)26(30)29-28-17-20-7-14-24(25(16-20)31-4-2)33-18-19-5-10-22(27)11-6-19/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,29,30)/b28-17-.

What are the key properties of N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?

N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide has a molecular weight of 450.51 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 92659154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).