N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

C24H25ClFN3O4 — CID 4717829

About N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4717829) has the molecular formula C24H25ClFN3O4 and a molecular weight of 473.93 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
• PubChem CID: 4717829
• Molecular Formula: C24H25ClFN3O4
• Molecular Weight: 473.93 g/mol
• Exact Mass: 473.15
• IUPAC Name: N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
• SMILES: CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C24H25ClFN3O4/c1-2-32-23-14-18(13-22(25)24(23)33-16-17-3-5-19(26)6-4-17)15-27-11-12-28-20-7-9-21(10-8-20)29(30)31/h3-10,13-14,27-28H,2,11-12,15-16H2,1H3
• InChIKey: YOQDQZAGLWIHCG-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 85.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.93
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?

The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 4717829) is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?

The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(F)cc1.

What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?

The InChIKey is YOQDQZAGLWIHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O4/c1-2-32-23-14-18(13-22(25)24(23)33-16-17-3-5-19(26)6-4-17)15-27-11-12-28-20-7-9-21(10-8-20)29(30)31/h3-10,13-14,27-28H,2,11-12,15-16H2,1H3.

What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?

N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 473.93 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4717829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).