N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C27H21F3IN3O4 — CID 126113486

About N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126113486) has the molecular formula C27H21F3IN3O4 and a molecular weight of 635.38 g/mol. Its IUPAC name is N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• PubChem CID: 126113486
• Molecular Formula: C27H21F3IN3O4
• Molecular Weight: 635.38 g/mol
• Exact Mass: 635.05
• IUPAC Name: N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
• SMILES: CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C27H21F3IN3O4/c1-2-37-25-13-17(15-32-33-23-11-10-20(27(28,29)30)14-24(23)34(35)36)12-22(31)26(25)38-16-19-8-5-7-18-6-3-4-9-21(18)19/h3-15,33H,2,16H2,1H3/b32-15-
• InChIKey: VJEDEBMVIZNGHM-CNCDYAKUSA-N
• XLogP: 7.80
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.38
LogP ≤ 5	7.80
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-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The IUPAC name of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126113486) is N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

What is the SMILES notation for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The canonical SMILES for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

The InChIKey is VJEDEBMVIZNGHM-CNCDYAKUSA-N. The full InChI is InChI=1S/C27H21F3IN3O4/c1-2-37-25-13-17(15-32-33-23-11-10-20(27(28,29)30)14-24(23)34(35)36)12-22(31)26(25)38-16-19-8-5-7-18-6-3-4-9-21(18)19/h3-15,33H,2,16H2,1H3/b32-15-.

What are the key properties of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?

N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 635.38 g/mol, XLogP of 7.80, 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-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126113486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).