1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine

C25H26N3O5P — CID 134259047

About 1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine

1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine (PubChem CID 134259047) has the molecular formula C25H26N3O5P and a molecular weight of 479.47 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine.

Molecular Properties

• Compound Name: 1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine
• PubChem CID: 134259047
• Molecular Formula: C25H26N3O5P
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.16
• IUPAC Name: 1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine
• SMILES: Cc1ccccc1-c1ccc(Oc2cc(C(C)OP(=O)(N3CC3)N3CC3)ccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C25H26N3O5P/c1-18-5-3-4-6-23(18)20-7-10-22(11-8-20)32-25-17-21(9-12-24(25)28(29)30)19(2)33-34(31,26-13-14-26)27-15-16-27/h3-12,17,19H,13-16H2,1-2H3
• InChIKey: QKLQCENERDOLKR-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 84.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine?

The IUPAC name of 1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine (CID 134259047) is 1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine.

What is the SMILES notation for 1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine?

The canonical SMILES for 1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine is Cc1ccccc1-c1ccc(Oc2cc(C(C)OP(=O)(N3CC3)N3CC3)ccc2[N+](=O)[O-])cc1.

What is the InChIKey of 1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine?

The InChIKey is QKLQCENERDOLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N3O5P/c1-18-5-3-4-6-23(18)20-7-10-22(11-8-20)32-25-17-21(9-12-24(25)28(29)30)19(2)33-34(31,26-13-14-26)27-15-16-27/h3-12,17,19H,13-16H2,1-2H3.

What are the key properties of 1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine?

1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine has a molecular weight of 479.47 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine is sourced from PubChem (CID 134259047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).