4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide

C24H20F3N3O6 — CID 126310200

About 4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide

4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide (PubChem CID 126310200) has the molecular formula C24H20F3N3O6 and a molecular weight of 503.43 g/mol. Its IUPAC name is 4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126310200
• Molecular Formula: C24H20F3N3O6
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.13
• IUPAC Name: 4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
• SMILES: CCOc1ccc(C(=O)N/N=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC
• InChI: InChI=1S/C24H20F3N3O6/c1-3-35-21-10-8-15(12-22(21)34-2)23(31)29-28-14-16-6-4-5-7-19(16)36-20-11-9-17(24(25,26)27)13-18(20)30(32)33/h4-14H,3H2,1-2H3,(H,29,31)/b28-14+
• InChIKey: PGGFECPQJBLREI-CCVNUDIWSA-N
• XLogP: 5.58
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide (CID 126310200) is 4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide is CCOc1ccc(C(=O)N/N=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC.

What is the InChIKey of 4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?

The InChIKey is PGGFECPQJBLREI-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H20F3N3O6/c1-3-35-21-10-8-15(12-22(21)34-2)23(31)29-28-14-16-6-4-5-7-19(16)36-20-11-9-17(24(25,26)27)13-18(20)30(32)33/h4-14H,3H2,1-2H3,(H,29,31)/b28-14+.

What are the key properties of 4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?

4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide has a molecular weight of 503.43 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126310200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).