3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide

C27H29FN2O5 — CID 126325507

About 3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide

3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126325507) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is 3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126325507
• Molecular Formula: C27H29FN2O5
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.21
• IUPAC Name: 3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3cccc(F)c3)c(OCC)c2)cc1OCC
• InChI: InChI=1S/C27H29FN2O5/c1-4-32-23-13-11-21(16-26(23)34-6-3)27(31)30-29-17-19-10-12-24(25(15-19)33-5-2)35-18-20-8-7-9-22(28)14-20/h7-17H,4-6,18H2,1-3H3,(H,30,31)/b29-17+
• InChIKey: FAFRKXYSIQWLCL-STBIYBPSSA-N
• XLogP: 5.36
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126325507) is 3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide is CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3cccc(F)c3)c(OCC)c2)cc1OCC.

What is the InChIKey of 3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?

The InChIKey is FAFRKXYSIQWLCL-STBIYBPSSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-4-32-23-13-11-21(16-26(23)34-6-3)27(31)30-29-17-19-10-12-24(25(15-19)33-5-2)35-18-20-8-7-9-22(28)14-20/h7-17H,4-6,18H2,1-3H3,(H,30,31)/b29-17+.

What are the key properties of 3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?

3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 480.54 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126325507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).