N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C23H18F4IN3O4 — CID 126099255

About N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126099255) has the molecular formula C23H18F4IN3O4 and a molecular weight of 603.31 g/mol. Its IUPAC name is N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• PubChem CID: 126099255
• Molecular Formula: C23H18F4IN3O4
• Molecular Weight: 603.31 g/mol
• Exact Mass: 603.03
• IUPAC Name: N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• SMILES: CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C23H18F4IN3O4/c1-2-34-21-10-15(9-18(28)22(21)35-13-14-3-6-17(24)7-4-14)12-29-30-19-8-5-16(23(25,26)27)11-20(19)31(32)33/h3-12,30H,2,13H2,1H3/b29-12-
• InChIKey: XSLPCRZEWCOOMQ-ULPWCQAASA-N
• XLogP: 6.78
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.31
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The IUPAC name of N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126099255) is N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

What is the SMILES notation for N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The canonical SMILES for N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCc1ccc(F)cc1.

What is the InChIKey of N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The InChIKey is XSLPCRZEWCOOMQ-ULPWCQAASA-N. The full InChI is InChI=1S/C23H18F4IN3O4/c1-2-34-21-10-15(9-18(28)22(21)35-13-14-3-6-17(24)7-4-14)12-29-30-19-8-5-16(23(25,26)27)11-20(19)31(32)33/h3-12,30H,2,13H2,1H3/b29-12-.

What are the key properties of N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 603.31 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126099255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).