N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine

C26H23ClFN3O3 — CID 4722307

About N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine

N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine (PubChem CID 4722307) has the molecular formula C26H23ClFN3O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine
• PubChem CID: 4722307
• Molecular Formula: C26H23ClFN3O3
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.14
• IUPAC Name: N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine
• SMILES: O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccccc3F)ccc3ccccc23)c(Cl)c1
• InChI: InChI=1S/C26H23ClFN3O3/c27-23-15-20(31(32)33)10-11-25(23)30-14-13-29-16-22-21-7-3-1-5-18(21)9-12-26(22)34-17-19-6-2-4-8-24(19)28/h1-12,15,29-30H,13-14,16-17H2
• InChIKey: PJTJQJNGZRRQDX-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 76.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine?

The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine (CID 4722307) is N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine.

What is the SMILES notation for N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine?

The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccccc3F)ccc3ccccc23)c(Cl)c1.

What is the InChIKey of N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine?

The InChIKey is PJTJQJNGZRRQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O3/c27-23-15-20(31(32)33)10-11-25(23)30-14-13-29-16-22-21-7-3-1-5-18(21)9-12-26(22)34-17-19-6-2-4-8-24(19)28/h1-12,15,29-30H,13-14,16-17H2.

What are the key properties of N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine?

N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine has a molecular weight of 479.94 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 4722307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).