N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C24H21F3IN3O4 — CID 126112950

About N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126112950) has the molecular formula C24H21F3IN3O4 and a molecular weight of 599.35 g/mol. Its IUPAC name is N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• PubChem CID: 126112950
• Molecular Formula: C24H21F3IN3O4
• Molecular Weight: 599.35 g/mol
• Exact Mass: 599.05
• IUPAC Name: N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• SMILES: CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C24H21F3IN3O4/c1-3-34-22-11-17(10-19(28)23(22)35-14-16-6-4-15(2)5-7-16)13-29-30-20-9-8-18(24(25,26)27)12-21(20)31(32)33/h4-13,30H,3,14H2,1-2H3/b29-13-
• InChIKey: OHPRMXLFPYFBKA-DBFSUHOCSA-N
• XLogP: 6.95
• 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	599.35
LogP ≤ 5	6.95
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-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The IUPAC name of N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126112950) is N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

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

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

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

The InChIKey is OHPRMXLFPYFBKA-DBFSUHOCSA-N. The full InChI is InChI=1S/C24H21F3IN3O4/c1-3-34-22-11-17(10-19(28)23(22)35-14-16-6-4-15(2)5-7-16)13-29-30-20-9-8-18(24(25,26)27)12-21(20)31(32)33/h4-13,30H,3,14H2,1-2H3/b29-13-.

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

N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 599.35 g/mol, XLogP of 6.95, 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-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126112950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).